Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:43 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 33 20 5 1583 748 115 Max 34 21 6 1589 769 126 Sum 1189 733 211 57035 27357 4369 bravais-lattice index = 14 lattice parameter (alat) = 6.6905 a.u. unit-cell volume = 446.1903 (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)= 6.690499 celldm(2)= 1.000000 celldm(3)= 1.720339 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 1.720339 ) 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 0.581281 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 0.1453202), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2906405), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1453202), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2906405), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1453202), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2906405), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1453202), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2906405), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1453202), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2906405), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1453202), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2906405), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1453202), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2906405), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1453202), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2906405), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1453202), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2906405), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1453202), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2906405), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1453202), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1453202), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1453202), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1453202), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1453202), 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: 57035 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 27357 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 206, 48) NL pseudopotentials 0.14 Mb ( 103, 90) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1583) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 206, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000017 0.000000 Initial potential from superposition of free atoms starting charge 39.99329, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 7.1 secs total energy = -368.99484139 Ry Harris-Foulkes estimate = -370.06154699 Ry estimated scf accuracy < 1.43853767 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 5.6 total cpu time spent up to now is 11.0 secs total energy = -369.06120124 Ry Harris-Foulkes estimate = -370.44958512 Ry estimated scf accuracy < 3.43456705 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.1 secs total energy = -369.70691982 Ry Harris-Foulkes estimate = -369.74694349 Ry estimated scf accuracy < 0.09970253 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 4.5 total cpu time spent up to now is 17.3 secs total energy = -369.72083809 Ry Harris-Foulkes estimate = -369.72434274 Ry estimated scf accuracy < 0.01010893 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 5.6 total cpu time spent up to now is 21.1 secs total energy = -369.72289925 Ry Harris-Foulkes estimate = -369.72296151 Ry estimated scf accuracy < 0.00031301 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-07, avg # of iterations = 4.3 total cpu time spent up to now is 24.3 secs total energy = -369.72288381 Ry Harris-Foulkes estimate = -369.72295552 Ry estimated scf accuracy < 0.00014784 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.7 total cpu time spent up to now is 26.8 secs total energy = -369.72290473 Ry Harris-Foulkes estimate = -369.72290522 Ry estimated scf accuracy < 0.00000203 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 5.0 total cpu time spent up to now is 30.8 secs total energy = -369.72290824 Ry Harris-Foulkes estimate = -369.72290848 Ry estimated scf accuracy < 0.00000063 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -369.72290832 Ry Harris-Foulkes estimate = -369.72290834 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.3 total cpu time spent up to now is 36.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3443 PWs) bands (ev): -65.7925 -65.7925 -65.7745 -65.7745 -32.7564 -32.7564 -32.7087 -32.7087 -32.4861 -32.4861 -32.4392 -32.4392 -32.4348 -32.4348 -32.3997 -32.3997 -31.0998 -31.0998 -12.3942 -12.3942 -12.0246 -12.0246 -11.8956 -11.8956 -4.8926 -4.8926 -3.8687 -3.8687 4.1481 4.1481 7.1211 7.1211 7.1320 7.1320 7.7734 7.7734 7.7880 7.7880 7.8240 7.8240 9.9133 9.9133 12.4105 12.4105 13.1078 13.1121 13.2828 13.2828 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 0.1453 ( 3394 PWs) bands (ev): -65.7924 -65.7924 -65.7745 -65.7745 -32.7560 -32.7560 -32.7088 -32.7088 -32.4855 -32.4855 -32.4391 -32.4391 -32.4352 -32.4352 -32.3997 -32.3997 -31.0997 -31.0997 -12.3958 -12.3958 -12.0255 -12.0255 -11.8955 -11.8955 -4.7617 -4.7617 -4.0281 -4.0281 4.5003 4.5003 6.8997 6.8997 7.1805 7.1805 7.1910 7.1910 7.6947 7.6947 7.7077 7.7077 10.8326 10.8326 12.3948 12.3948 13.0627 13.0660 13.1417 13.1418 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 0.0000-0.2906 ( 3412 PWs) bands (ev): -65.7925 -65.7925 -65.7745 -65.7745 -32.7558 -32.7558 -32.7092 -32.7092 -32.4851 -32.4851 -32.4391 -32.4391 -32.4357 -32.4357 -32.3997 -32.3997 -31.0996 -31.0996 -12.3973 -12.3973 -12.0264 -12.0264 -11.8955 -11.8955 -4.5043 -4.5043 -4.3134 -4.3134 5.2097 5.2097 5.8427 5.8427 7.2662 7.2662 7.2757 7.2757 7.5880 7.5880 7.6020 7.6020 11.8075 11.8075 12.2834 12.2834 12.7893 12.7893 13.0197 13.0203 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 ( 3398 PWs) bands (ev): -65.7918 -65.7918 -65.7750 -65.7750 -32.7555 -32.7555 -32.7112 -32.7112 -32.4850 -32.4850 -32.4460 -32.4460 -32.4291 -32.4291 -32.4010 -32.4010 -31.0943 -31.0943 -12.3968 -12.3968 -12.0430 -12.0430 -11.9275 -11.9275 -4.7680 -4.7680 -3.8518 -3.8518 4.3398 4.3398 6.7599 6.7599 6.9958 6.9958 7.0932 7.0932 7.6588 7.6588 7.7070 7.7070 10.6445 10.6445 12.2750 12.2750 12.7364 12.7364 13.3149 13.3149 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 0.1453 ( 3402 PWs) bands (ev): -65.7918 -65.7918 -65.7750 -65.7750 -32.7553 -32.7553 -32.7115 -32.7115 -32.4846 -32.4846 -32.4463 -32.4463 -32.4292 -32.4292 -32.4010 -32.4010 -31.0942 -31.0942 -12.3979 -12.3979 -12.0439 -12.0439 -11.9274 -11.9274 -4.6565 -4.6565 -3.9830 -3.9830 4.6089 4.6089 6.4543 6.4543 6.9516 6.9516 7.0650 7.0650 7.5067 7.5067 7.6940 7.6940 11.1770 11.1770 12.4035 12.4035 12.7113 12.7113 13.2656 13.2656 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 0.1443-0.2906 ( 3420 PWs) bands (ev): -65.7918 -65.7918 -65.7750 -65.7750 -32.7550 -32.7550 -32.7118 -32.7118 -32.4843 -32.4843 -32.4466 -32.4466 -32.4294 -32.4294 -32.4010 -32.4010 -31.0941 -31.0941 -12.3991 -12.3991 -12.0447 -12.0447 -11.9274 -11.9274 -4.4430 -4.4430 -4.2181 -4.2181 5.1097 5.1097 5.8553 5.8553 7.0668 7.0668 7.1834 7.1834 7.2514 7.2514 7.5386 7.5386 11.9100 11.9100 12.3575 12.3575 12.7521 12.7521 12.9953 12.9953 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 ( 3408 PWs) bands (ev): -65.7899 -65.7899 -65.7765 -65.7765 -32.7530 -32.7530 -32.7182 -32.7182 -32.4826 -32.4826 -32.4542 -32.4542 -32.4241 -32.4241 -32.4041 -32.4041 -31.0809 -31.0809 -12.4226 -12.4226 -12.0922 -12.0922 -11.9758 -11.9758 -4.4501 -4.4501 -3.8131 -3.8131 4.7959 4.7959 5.6913 5.6913 6.2233 6.2233 7.0127 7.0127 7.3857 7.3857 7.3994 7.3994 11.3838 11.3838 11.7579 11.7579 13.2290 13.2290 13.8700 13.8700 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 0.1453 ( 3424 PWs) bands (ev): -65.7899 -65.7899 -65.7765 -65.7765 -32.7528 -32.7528 -32.7184 -32.7184 -32.4823 -32.4823 -32.4544 -32.4544 -32.4242 -32.4242 -32.4042 -32.4042 -31.0809 -31.0809 -12.4230 -12.4230 -12.0927 -12.0927 -11.9759 -11.9759 -4.4075 -4.4075 -3.8548 -3.8548 4.7792 4.7792 5.4652 5.4652 6.4643 6.4643 6.8951 6.8951 7.4658 7.4658 7.5318 7.5318 11.6020 11.6020 11.8644 11.8644 12.8686 12.8686 13.8711 13.9956 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 0.2887-0.2906 ( 3408 PWs) bands (ev): -65.7899 -65.7899 -65.7765 -65.7765 -32.7528 -32.7528 -32.7185 -32.7185 -32.4822 -32.4822 -32.4546 -32.4546 -32.4241 -32.4241 -32.4039 -32.4039 -31.0808 -31.0808 -12.4234 -12.4234 -12.0933 -12.0933 -11.9760 -11.9760 -4.2849 -4.2849 -3.9886 -3.9886 4.8613 4.8613 5.4735 5.4735 6.8126 6.8126 6.9343 6.9343 6.9413 6.9413 7.4638 7.4638 11.4604 11.4604 12.0826 12.0826 13.0652 13.0652 13.7913 13.7913 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 ( 3418 PWs) bands (ev): -65.7875 -65.7875 -65.7786 -65.7786 -32.7490 -32.7490 -32.7268 -32.7268 -32.4800 -32.4800 -32.4602 -32.4602 -32.4220 -32.4220 -32.4067 -32.4067 -31.0675 -31.0675 -12.4809 -12.4809 -12.1313 -12.1313 -11.9961 -11.9961 -4.0885 -4.0885 -3.7900 -3.7900 4.5429 4.5429 5.3918 5.3918 5.9803 5.9803 6.9400 6.9400 6.9846 6.9846 7.1374 7.1374 10.6351 10.6351 12.7407 12.7407 13.6040 13.6040 14.6720 14.6730 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 0.1453 ( 3425 PWs) bands (ev): -65.7875 -65.7875 -65.7786 -65.7786 -32.7489 -32.7489 -32.7269 -32.7269 -32.4799 -32.4799 -32.4603 -32.4603 -32.4221 -32.4221 -32.4067 -32.4067 -31.0675 -31.0675 -12.4807 -12.4807 -12.1314 -12.1314 -11.9963 -11.9963 -4.1488 -4.1488 -3.7167 -3.7167 4.5712 4.5712 4.8720 4.8720 6.3359 6.3359 6.7452 6.7452 7.3313 7.3313 7.3665 7.3665 10.8887 10.8887 12.2911 12.2911 13.0403 13.0403 14.3606 14.3607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.2906 ( 3434 PWs) bands (ev): -65.7875 -65.7875 -65.7787 -65.7787 -32.7490 -32.7490 -32.7269 -32.7269 -32.4800 -32.4800 -32.4603 -32.4603 -32.4221 -32.4221 -32.4065 -32.4065 -31.0675 -31.0675 -12.4806 -12.4806 -12.1316 -12.1316 -11.9965 -11.9965 -4.1118 -4.1118 -3.7576 -3.7576 4.6135 4.6135 4.8128 4.8128 6.5190 6.5190 6.7040 6.7040 7.1840 7.1840 7.4134 7.4134 10.9600 10.9600 11.8208 11.8208 13.5013 13.5013 14.2672 14.2672 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 ( 3434 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7460 -32.7460 -32.7317 -32.7317 -32.4788 -32.4788 -32.4625 -32.4625 -32.4217 -32.4217 -32.4076 -32.4076 -31.0620 -31.0620 -12.5132 -12.5132 -12.1430 -12.1430 -11.9993 -11.9993 -3.8607 -3.8607 -3.8478 -3.8478 4.2002 4.2002 5.3293 5.3293 6.3665 6.3665 6.5893 6.5893 6.9213 6.9213 7.0284 7.0284 10.3389 10.3389 13.2748 13.2748 13.6025 13.6025 14.5705 14.5706 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 0.1453 ( 3420 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7461 -32.7461 -32.7316 -32.7316 -32.4789 -32.4789 -32.4624 -32.4624 -32.4217 -32.4217 -32.4074 -32.4074 -31.0620 -31.0620 -12.5129 -12.5129 -12.1430 -12.1430 -11.9995 -11.9995 -3.9832 -3.9832 -3.7191 -3.7191 4.2798 4.2798 4.9603 4.9603 6.3818 6.3818 6.7106 6.7106 7.0100 7.0100 7.2666 7.2666 10.4809 10.4809 12.3780 12.3780 13.7303 13.7303 14.7260 14.7260 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 = 0.0000-0.5774-0.2906 ( 3400 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7461 -32.7461 -32.7315 -32.7315 -32.4790 -32.4790 -32.4622 -32.4622 -32.4218 -32.4218 -32.4072 -32.4072 -31.0620 -31.0620 -12.5126 -12.5126 -12.1430 -12.1430 -11.9996 -11.9996 -4.0351 -4.0351 -3.6610 -3.6610 4.4850 4.4850 4.5632 4.5632 6.4051 6.4051 6.6114 6.6114 7.3227 7.3227 7.3945 7.3945 10.8378 10.8378 11.5965 11.5965 13.5484 13.5484 14.6872 14.6872 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 ( 3410 PWs) bands (ev): -65.7905 -65.7905 -65.7760 -65.7760 -32.7538 -32.7538 -32.7161 -32.7161 -32.4834 -32.4834 -32.4520 -32.4520 -32.4252 -32.4252 -32.4033 -32.4033 -31.0848 -31.0848 -12.4109 -12.4109 -12.0749 -12.0749 -11.9694 -11.9694 -4.5467 -4.5467 -3.8234 -3.8234 4.6703 4.6703 6.1518 6.1518 6.2917 6.2917 6.9644 6.9644 7.2631 7.2631 7.6493 7.6493 11.4612 11.4612 12.1531 12.1531 12.3586 12.3586 13.9273 13.9273 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 0.1453 ( 3412 PWs) bands (ev): -65.7905 -65.7905 -65.7760 -65.7760 -32.7537 -32.7537 -32.7163 -32.7163 -32.4831 -32.4831 -32.4523 -32.4523 -32.4252 -32.4252 -32.4032 -32.4032 -31.0848 -31.0848 -12.4115 -12.4115 -12.0756 -12.0756 -11.9695 -11.9695 -4.4627 -4.4627 -3.9168 -3.9168 4.7845 4.7845 5.9161 5.9161 6.4757 6.4757 7.0307 7.0307 7.2924 7.2924 7.4126 7.4126 11.6193 11.6193 12.2105 12.2105 12.4828 12.4828 13.9004 13.9004 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 0.2165-0.2906 ( 3400 PWs) bands (ev): -65.7905 -65.7905 -65.7760 -65.7760 -32.7535 -32.7535 -32.7164 -32.7164 -32.4829 -32.4829 -32.4525 -32.4525 -32.4253 -32.4253 -32.4031 -32.4031 -31.0847 -31.0847 -12.4121 -12.4121 -12.0763 -12.0763 -11.9695 -11.9695 -4.3303 -4.3303 -4.0586 -4.0586 4.9468 4.9468 5.6638 5.6638 6.8962 6.8962 6.9093 6.9093 7.2059 7.2059 7.2159 7.2159 11.7539 11.7539 12.4151 12.4151 12.5382 12.5382 13.4728 13.4728 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 ( 3409 PWs) bands (ev): -65.7883 -65.7883 -65.7779 -65.7779 -32.7504 -32.7504 -32.7239 -32.7239 -32.4813 -32.4813 -32.4578 -32.4578 -32.4227 -32.4227 -32.4060 -32.4060 -31.0715 -31.0715 -12.4536 -12.4536 -12.1143 -12.1143 -12.0076 -12.0076 -4.2071 -4.2071 -3.7876 -3.7876 4.8681 4.8681 5.4920 5.4920 5.8869 5.8869 6.7019 6.7019 6.9185 6.9185 7.3550 7.3550 11.4422 11.4422 12.4051 12.4051 12.7786 12.7786 14.6039 14.6040 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 0.1453 ( 3414 PWs) bands (ev): -65.7883 -65.7883 -65.7779 -65.7779 -32.7504 -32.7504 -32.7240 -32.7240 -32.4811 -32.4811 -32.4579 -32.4579 -32.4227 -32.4227 -32.4059 -32.4059 -31.0714 -31.0714 -12.4536 -12.4536 -12.1145 -12.1145 -12.0078 -12.0078 -4.2069 -4.2069 -3.7818 -3.7818 4.8159 4.8159 5.1151 5.1151 6.3626 6.3626 6.6239 6.6239 7.0751 7.0751 7.3734 7.3734 11.5648 11.5648 12.1849 12.1849 12.7883 12.7883 14.1594 14.1594 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 0.3608-0.2906 ( 3418 PWs) bands (ev): -65.7883 -65.7883 -65.7779 -65.7779 -32.7504 -32.7504 -32.7241 -32.7241 -32.4811 -32.4811 -32.4581 -32.4581 -32.4227 -32.4227 -32.4058 -32.4058 -31.0714 -31.0714 -12.4536 -12.4536 -12.1148 -12.1148 -12.0079 -12.0079 -4.1508 -4.1508 -3.8415 -3.8415 4.7516 4.7516 5.1313 5.1313 6.6539 6.6539 6.7032 6.7032 7.0263 7.0263 7.1110 7.1110 11.3513 11.3513 12.2036 12.2036 13.1145 13.1145 14.0086 14.0086 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 ( 3424 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7461 -32.7461 -32.7314 -32.7314 -32.4801 -32.4801 -32.4607 -32.4607 -32.4223 -32.4223 -32.4074 -32.4074 -31.0620 -31.0620 -12.4981 -12.4981 -12.1400 -12.1400 -12.0195 -12.0195 -3.9173 -3.9173 -3.7917 -3.7917 4.4120 4.4120 5.3405 5.3405 6.2156 6.2156 6.4814 6.4814 6.7326 6.7326 6.9901 6.9901 10.9346 10.9346 13.1570 13.1570 13.3616 13.3616 14.5035 14.5035 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 0.1453 ( 3421 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7461 -32.7461 -32.7314 -32.7314 -32.4801 -32.4801 -32.4607 -32.4607 -32.4223 -32.4223 -32.4073 -32.4073 -31.0620 -31.0620 -12.4979 -12.4979 -12.1399 -12.1399 -12.0196 -12.0196 -4.0018 -4.0018 -3.7001 -3.7001 4.4752 4.4752 4.9628 4.9628 6.3776 6.3776 6.4286 6.4286 6.9011 6.9011 7.2060 7.2060 11.0624 11.0624 12.3795 12.3795 13.5933 13.5933 14.2763 14.2764 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 0.5052-0.2906 ( 3426 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7463 -32.7463 -32.7314 -32.7314 -32.4802 -32.4802 -32.4607 -32.4607 -32.4224 -32.4224 -32.4073 -32.4073 -31.0620 -31.0620 -12.4977 -12.4977 -12.1399 -12.1399 -12.0198 -12.0198 -4.0071 -4.0071 -3.6952 -3.6952 4.6412 4.6412 4.7230 4.7230 6.3494 6.3494 6.4690 6.4690 7.0392 7.0392 7.2126 7.2126 11.1906 11.1906 11.9251 11.9251 13.8412 13.8412 13.9814 13.9814 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 ( 3404 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7463 -32.7463 -32.7312 -32.7312 -32.4813 -32.4813 -32.4591 -32.4591 -32.4229 -32.4229 -32.4072 -32.4072 -31.0620 -31.0620 -12.4819 -12.4819 -12.1351 -12.1351 -12.0425 -12.0425 -3.9433 -3.9433 -3.7661 -3.7661 4.7268 4.7268 5.3740 5.3740 5.8249 5.8249 6.3438 6.3438 6.6214 6.6214 7.0689 7.0689 12.1601 12.1601 12.1652 12.1652 13.1083 13.1083 14.4801 14.4801 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 0.1453 ( 3412 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7463 -32.7463 -32.7312 -32.7312 -32.4812 -32.4812 -32.4592 -32.4592 -32.4229 -32.4229 -32.4072 -32.4072 -31.0620 -31.0620 -12.4818 -12.4818 -12.1350 -12.1350 -12.0427 -12.0427 -3.9584 -3.9584 -3.7505 -3.7505 4.7519 4.7519 5.1575 5.1575 5.9692 5.9692 6.4493 6.4493 6.6447 6.6447 7.0676 7.0676 11.8396 11.8396 12.2947 12.2947 13.1776 13.1776 14.3701 14.3701 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 0.4330-0.2906 ( 3426 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7463 -32.7463 -32.7312 -32.7312 -32.4812 -32.4812 -32.4593 -32.4593 -32.4229 -32.4229 -32.4072 -32.4072 -31.0620 -31.0620 -12.4816 -12.4816 -12.1349 -12.1349 -12.0429 -12.0429 -3.9714 -3.9714 -3.7369 -3.7369 4.8041 4.8041 4.9805 4.9805 6.0674 6.0674 6.4469 6.4469 6.7604 6.7604 7.0649 7.0649 11.6101 11.6101 12.4581 12.4581 13.0194 13.0194 14.2944 14.2944 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 ( 3408 PWs) bands (ev): -65.7842 -65.7842 -65.7817 -65.7817 -32.7425 -32.7425 -32.7362 -32.7362 -32.4817 -32.4817 -32.4590 -32.4590 -32.4234 -32.4234 -32.4074 -32.4074 -31.0581 -31.0581 -12.4913 -12.4913 -12.1518 -12.1518 -12.0511 -12.0511 -3.8011 -3.8011 -3.7845 -3.7845 4.7054 4.7054 5.2609 5.2609 5.5774 5.5774 6.4937 6.4937 6.7050 6.7050 6.7356 6.7356 11.9216 11.9216 12.9380 12.9380 13.1864 13.1864 14.2258 14.2261 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 0.1453 ( 3411 PWs) bands (ev): -65.7842 -65.7842 -65.7817 -65.7817 -32.7426 -32.7426 -32.7362 -32.7362 -32.4817 -32.4817 -32.4590 -32.4590 -32.4235 -32.4235 -32.4075 -32.4075 -31.0581 -31.0581 -12.4911 -12.4911 -12.1516 -12.1516 -12.0513 -12.0513 -3.8441 -3.8441 -3.7437 -3.7437 4.7943 4.7943 5.1499 5.1499 5.6076 5.6076 6.3595 6.3595 6.7117 6.7117 6.9096 6.9096 11.8874 11.8874 12.6682 12.6682 13.1410 13.1410 14.2625 14.2625 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 0.5774-0.2906 ( 3418 PWs) bands (ev): -65.7842 -65.7842 -65.7817 -65.7817 -32.7426 -32.7426 -32.7362 -32.7362 -32.4816 -32.4816 -32.4590 -32.4590 -32.4235 -32.4235 -32.4076 -32.4076 -31.0581 -31.0581 -12.4909 -12.4909 -12.1514 -12.1514 -12.0514 -12.0514 -3.8656 -3.8656 -3.7246 -3.7246 4.9577 4.9577 4.9777 4.9777 5.7105 5.7105 6.1109 6.1109 6.7946 6.7946 7.0406 7.0406 11.9006 11.9006 12.3430 12.3430 13.2059 13.2059 14.0757 14.0757 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 0.1443-0.1453 ( 3402 PWs) bands (ev): -65.7918 -65.7918 -65.7750 -65.7750 -32.7553 -32.7553 -32.7115 -32.7115 -32.4847 -32.4847 -32.4463 -32.4463 -32.4292 -32.4292 -32.4010 -32.4010 -31.0942 -31.0942 -12.3980 -12.3980 -12.0439 -12.0439 -11.9274 -11.9274 -4.6494 -4.6494 -3.9924 -3.9924 4.6270 4.6270 6.5680 6.5680 6.8278 6.8278 7.2434 7.2434 7.4707 7.4707 7.4840 7.4840 11.2358 11.2358 12.2362 12.2362 12.7889 12.7889 13.3265 13.3265 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 0.2887-0.1453 ( 3424 PWs) bands (ev): -65.7899 -65.7899 -65.7765 -65.7765 -32.7530 -32.7530 -32.7184 -32.7184 -32.4825 -32.4825 -32.4544 -32.4544 -32.4241 -32.4241 -32.4040 -32.4040 -31.0809 -31.0809 -12.4231 -12.4231 -12.0928 -12.0928 -11.9759 -11.9759 -4.3540 -4.3540 -3.9204 -3.9204 4.8520 4.8520 5.8498 5.8498 6.2228 6.2228 7.1011 7.1011 7.1312 7.1312 7.2497 7.2497 11.2251 11.2251 12.0175 12.0175 13.3934 13.3934 13.9042 13.9042 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 0.4330-0.1453 ( 3425 PWs) bands (ev): -65.7875 -65.7875 -65.7787 -65.7787 -32.7491 -32.7491 -32.7268 -32.7268 -32.4801 -32.4801 -32.4602 -32.4602 -32.4220 -32.4220 -32.4065 -32.4065 -31.0675 -31.0675 -12.4808 -12.4808 -12.1315 -12.1315 -11.9963 -11.9963 -4.0249 -4.0249 -3.8575 -3.8575 4.5618 4.5618 5.2968 5.2968 6.2234 6.2234 6.8425 6.8425 6.8474 6.8474 7.2400 7.2400 10.6165 10.6165 12.3709 12.3709 14.0632 14.0632 14.5217 14.6197 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 0.3608-0.1453 ( 3414 PWs) bands (ev): -65.7883 -65.7883 -65.7779 -65.7779 -32.7505 -32.7505 -32.7240 -32.7240 -32.4813 -32.4813 -32.4579 -32.4579 -32.4227 -32.4227 -32.4058 -32.4058 -31.0715 -31.0715 -12.4536 -12.4536 -12.1145 -12.1145 -12.0077 -12.0077 -4.1500 -4.1500 -3.8483 -3.8483 4.8036 4.8036 5.4391 5.4391 6.1658 6.1658 6.7524 6.7524 6.9129 6.9129 7.1622 7.1622 11.2768 11.2768 12.3664 12.3664 13.0855 13.0855 14.5057 14.5057 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 0.5052-0.1453 ( 3421 PWs) bands (ev): -65.7860 -65.7860 -65.7800 -65.7800 -32.7462 -32.7462 -32.7314 -32.7314 -32.4802 -32.4802 -32.4607 -32.4607 -32.4223 -32.4223 -32.4073 -32.4073 -31.0620 -31.0620 -12.4979 -12.4979 -12.1399 -12.1399 -12.0196 -12.0196 -3.9287 -3.9287 -3.7807 -3.7807 4.4788 4.4788 5.1364 5.1364 6.3176 6.3176 6.4494 6.4494 6.8788 6.8788 6.9968 6.9968 10.9381 10.9381 12.6098 12.6098 13.7131 13.7131 14.2380 14.2380 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 8.4585 ev ! total energy = -369.72290833 Ry Harris-Foulkes estimate = -369.72290834 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.74195643 Ry hartree contribution = 118.24441672 Ry xc contribution = -59.12687346 Ry ewald contribution = -211.09849516 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaMg2N2.save init_run : 0.93s CPU 1.36s WALL ( 1 calls) electrons : 31.03s CPU 33.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.89s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.18s CPU 29.11s WALL ( 10 calls) sum_band : 3.43s CPU 3.48s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.36s CPU 0.37s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 735 calls) cegterg : 26.48s CPU 26.94s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.47s WALL ( 350 calls) addusdens : 0.28s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 14.14s CPU 14.50s WALL ( 1978 calls) s_psi : 0.60s CPU 0.57s WALL ( 1978 calls) g_psi : 0.04s CPU 0.04s WALL ( 1593 calls) cdiaghg : 10.07s CPU 10.19s WALL ( 1943 calls) cegterg:over : 0.71s CPU 0.75s WALL ( 1593 calls) cegterg:upda : 0.66s CPU 0.66s WALL ( 1593 calls) cegterg:last : 0.25s CPU 0.22s WALL ( 350 calls) cdiaghg:chol : 0.51s CPU 0.56s WALL ( 1943 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 1943 calls) cdiaghg:para : 0.57s CPU 0.56s WALL ( 3886 calls) Called by h_psi: h_psi:vloc : 12.74s CPU 12.97s WALL ( 1978 calls) h_psi:vnl : 1.36s CPU 1.50s WALL ( 1978 calls) add_vuspsi : 0.64s CPU 0.70s WALL ( 1978 calls) General routines calbec : 0.94s CPU 1.01s WALL ( 2328 calls) fft : 0.12s CPU 0.10s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 14.06s CPU 14.31s WALL ( 224304 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 5.48s CPU 5.65s WALL ( 224713 calls) PWSCF : 34.74s CPU 41.21s WALL This run was terminated on: 16:48:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=