Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 7:44 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 64 39 11 3800 1811 265 Max 65 40 12 3807 1838 273 Sum 2335 1417 397 136967 65649 9661 bravais-lattice index = 14 lattice parameter (alat) = 9.3504 a.u. unit-cell volume = 1069.6848 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 9.350364 celldm(2)= 1.000000 celldm(3)= 1.510914 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 1.510914 ) 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 0.661851 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 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 Mg 10.00 24.30500 Mg( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2206171), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2206171), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2206171), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2206171), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2206171), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 136967 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 65649 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 456, 112) NL pseudopotentials 1.47 Mb ( 228, 422) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3807) G-vector shells 0.01 Mb ( 1735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 456, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.44 Mb ( 422, 2, 112) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.99427, renormalised to 94.00000 Starting wfc are 166 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.7 secs total energy = -797.53732360 Ry Harris-Foulkes estimate = -799.31293937 Ry estimated scf accuracy < 2.11807925 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 5.1 total cpu time spent up to now is 17.4 secs total energy = -793.28677932 Ry Harris-Foulkes estimate = -804.14331950 Ry estimated scf accuracy < 53.95453189 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.3 total cpu time spent up to now is 24.8 secs total energy = -798.99435419 Ry Harris-Foulkes estimate = -799.03370917 Ry estimated scf accuracy < 0.19534483 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 28.8 secs total energy = -799.00613538 Ry Harris-Foulkes estimate = -799.01579384 Ry estimated scf accuracy < 0.03198402 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 2.4 total cpu time spent up to now is 33.2 secs total energy = -799.01082518 Ry Harris-Foulkes estimate = -799.01323772 Ry estimated scf accuracy < 0.00720902 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 38.1 secs total energy = -799.01217360 Ry Harris-Foulkes estimate = -799.01228325 Ry estimated scf accuracy < 0.00026394 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 4.3 total cpu time spent up to now is 44.2 secs total energy = -799.01226006 Ry Harris-Foulkes estimate = -799.01228619 Ry estimated scf accuracy < 0.00010560 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.3 total cpu time spent up to now is 47.9 secs total energy = -799.01226877 Ry Harris-Foulkes estimate = -799.01226985 Ry estimated scf accuracy < 0.00000410 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 3.5 total cpu time spent up to now is 54.0 secs total energy = -799.01227069 Ry Harris-Foulkes estimate = -799.01227085 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs total energy = -799.01227074 Ry Harris-Foulkes estimate = -799.01227075 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 3.3 total cpu time spent up to now is 63.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8207 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3569 -30.3569 -0.3147 -0.3147 1.8160 1.8160 2.8863 2.8863 5.0797 5.0797 5.4470 5.4470 6.2098 6.2098 6.5959 6.5959 6.9149 6.9149 6.9300 6.9300 7.6032 7.6032 7.7845 7.7845 7.8015 7.8015 7.8247 7.8247 8.7842 8.7842 8.8112 8.8112 8.8450 8.8450 8.8591 8.8591 9.1630 9.1630 9.1758 9.1758 9.3161 9.3161 9.3185 9.3185 9.3767 9.3767 9.4000 9.4000 9.4501 9.4501 9.5594 9.5594 9.5937 9.5937 9.6722 9.6722 10.3650 10.3650 10.3773 10.3773 10.7451 10.7451 10.7475 10.7475 10.7827 10.7827 10.8244 10.8244 10.9141 10.9141 10.9287 10.9287 10.9524 10.9524 11.0086 11.0086 11.0440 11.0440 11.0516 11.0516 11.0697 11.0697 11.0882 11.0882 12.0700 12.0700 12.0712 12.0712 12.5880 12.5880 13.0838 13.0838 13.1418 13.1418 13.3275 13.3275 13.4949 13.4949 13.9653 13.9653 13.9920 13.9920 15.1205 15.1205 15.9688 15.9688 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 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 0.2206 ( 8188 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3569 -30.3569 -0.0657 -0.0657 0.9314 0.9314 4.0676 4.0676 5.1177 5.1177 5.5775 5.5775 5.9274 5.9274 6.3126 6.3126 7.1149 7.1149 7.2090 7.2090 7.2239 7.2239 7.7900 7.7900 7.8066 7.8066 8.0345 8.0345 8.0505 8.0505 8.1097 8.1097 8.6897 8.6897 8.7255 8.7255 9.0421 9.0421 9.2050 9.2050 9.2183 9.2183 9.2795 9.2795 9.2929 9.2929 9.3130 9.3130 9.5213 9.5213 9.6522 9.6522 9.6883 9.6883 9.9613 9.9613 10.4144 10.4144 10.4599 10.4599 10.8157 10.8157 10.8419 10.8419 10.8958 10.8958 10.8961 10.8961 10.8968 10.8968 10.9378 10.9378 10.9645 10.9645 11.0248 11.0248 11.0372 11.0372 11.0486 11.0486 11.4881 11.4881 11.5237 11.5237 12.0706 12.0706 12.0741 12.0741 12.6710 12.6710 12.7210 12.7210 12.7986 12.7986 13.5192 13.5192 14.3720 14.3720 14.6884 14.6884 14.7027 14.7027 15.1716 15.1716 16.2186 16.2187 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 0.9991 0.9991 0.9648 0.9648 0.0839 0.0839 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 0.2309-0.0000 ( 8214 PWs) bands (ev): -63.7079 -63.7079 -30.6531 -30.6531 -30.3726 -30.3726 -30.3570 -30.3570 -0.0004 -0.0004 2.0585 2.0585 3.2027 3.2027 4.3150 4.3150 4.9942 4.9942 5.1097 5.1097 6.4328 6.4328 6.4896 6.4896 7.2713 7.2713 7.7031 7.7031 7.8016 7.8016 7.8219 7.8219 8.0584 8.0584 8.2564 8.2564 8.7941 8.7941 9.0874 9.0874 9.1001 9.1001 9.1599 9.1599 9.2056 9.2056 9.2800 9.2800 9.3164 9.3164 9.4678 9.4678 9.5078 9.5078 9.5322 9.5322 9.5433 9.5433 9.6403 9.6403 10.0392 10.0392 10.1209 10.1209 10.2942 10.2942 10.3757 10.3757 10.4079 10.4079 10.7486 10.7486 10.7956 10.7956 10.8507 10.8507 10.9330 10.9330 10.9457 10.9457 10.9560 10.9560 11.0984 11.0984 11.2817 11.2817 11.3163 11.3163 11.4483 11.4483 12.0552 12.0552 12.4464 12.4464 12.7703 12.7703 13.2880 13.2880 13.6137 13.6137 13.8331 13.8331 14.4173 14.4173 14.4590 14.4590 14.5182 14.5182 15.8246 15.8246 16.1391 16.1391 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 0.4237 0.4237 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 0.2309 0.2206 ( 8192 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3569 -30.3569 0.2456 0.2456 1.2208 1.2208 4.2470 4.2470 4.4411 4.4411 4.9617 4.9617 5.1201 5.1201 6.2125 6.2125 6.6649 6.6649 7.1000 7.1000 7.3994 7.3994 7.4539 7.4539 7.5465 7.5465 8.1211 8.1211 8.3258 8.3258 8.6982 8.6982 8.8604 8.8604 8.9939 8.9939 9.0980 9.0980 9.2373 9.2373 9.2899 9.2899 9.3659 9.3659 9.3975 9.3975 9.4371 9.4371 9.5281 9.5281 9.6010 9.6010 9.7256 9.7256 9.9835 9.9835 10.2067 10.2067 10.2877 10.2877 10.6425 10.6425 10.7518 10.7518 10.7615 10.7615 10.8774 10.8774 10.9134 10.9134 10.9919 10.9919 11.0692 11.0692 11.1310 11.1310 11.2150 11.2150 11.2323 11.2323 11.5093 11.5093 11.6350 11.6350 12.0860 12.0860 12.3193 12.3193 12.7910 12.7910 12.9067 12.9067 13.5136 13.5136 13.7780 13.7780 14.2366 14.2366 14.5345 14.5345 14.7908 14.7908 15.2278 15.2278 15.9808 15.9808 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 0.1380 0.1380 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 0.4619-0.0000 ( 8182 PWs) bands (ev): -63.7079 -63.7079 -30.6531 -30.6531 -30.3726 -30.3726 -30.3570 -30.3570 0.9198 0.9198 2.3448 2.3448 2.8717 2.8717 4.0114 4.0114 4.0727 4.0727 4.7167 4.7167 5.6413 5.6413 5.9809 5.9809 6.8149 6.8149 7.5828 7.5828 7.6472 7.6472 7.9701 7.9701 8.3442 8.3442 8.4858 8.4858 8.6469 8.6469 8.6877 8.6877 8.9013 8.9013 9.0448 9.0448 9.3063 9.3063 9.4346 9.4346 9.5440 9.5440 9.6281 9.6281 9.6465 9.6465 9.7469 9.7469 9.7762 9.7762 9.8763 9.8763 9.8913 9.8913 10.1055 10.1055 10.2478 10.2478 10.3578 10.3578 10.4088 10.4088 10.4411 10.4411 10.6452 10.6452 10.8584 10.8584 10.9337 10.9337 11.0012 11.0012 11.0861 11.0861 11.0974 11.0974 11.1222 11.1222 11.3866 11.3866 12.2021 12.2021 12.4540 12.4540 12.8934 12.8934 13.0543 13.0543 14.2463 14.2463 14.2673 14.2673 14.4811 14.4811 15.3303 15.3303 15.3996 15.3996 15.6703 15.6703 16.3615 16.3615 16.3975 16.3975 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 0.0001 0.0001 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 0.4619 0.2206 ( 8164 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3569 -30.3569 1.1579 1.1579 2.0113 2.0113 2.6824 2.6824 3.4980 3.4980 4.7379 4.7379 4.8238 4.8238 6.1462 6.1462 6.2016 6.2016 7.0248 7.0248 7.2756 7.2756 7.5311 7.5311 7.7192 7.7192 7.8578 7.8578 8.3319 8.3319 8.6632 8.6632 8.7902 8.7902 9.0005 9.0005 9.1295 9.1295 9.3969 9.3969 9.4068 9.4068 9.4804 9.4804 9.5456 9.5456 9.6035 9.6035 9.6843 9.6843 9.7351 9.7351 9.7507 9.7507 9.8864 9.8864 10.0879 10.0879 10.2364 10.2364 10.3512 10.3512 10.5250 10.5250 10.5878 10.5878 10.8754 10.8754 10.9114 10.9114 11.0136 11.0136 11.0800 11.0800 11.1017 11.1017 11.1476 11.1476 11.4901 11.4901 11.7326 11.7326 11.8332 11.8332 12.1974 12.1974 12.5662 12.5662 12.9965 12.9965 13.9329 13.9329 13.9704 13.9704 14.2209 14.2209 14.9450 14.9450 15.4108 15.4108 15.6582 15.6582 15.6995 15.6995 16.1279 16.1279 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 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 = 0.2000 0.3464-0.0000 ( 8181 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3570 -30.3570 0.6185 0.6185 2.4990 2.4990 3.5087 3.5087 3.6391 3.6391 3.8041 3.8041 4.4775 4.4775 6.1558 6.1558 6.4284 6.4284 7.0639 7.0639 7.2624 7.2624 7.7236 7.7236 7.9064 7.9064 8.3324 8.3324 8.3585 8.3585 8.6208 8.6208 8.8961 8.8961 9.0279 9.0279 9.1369 9.1369 9.1915 9.1915 9.3220 9.3220 9.4368 9.4368 9.4781 9.4781 9.6098 9.6098 9.6311 9.6311 9.7502 9.7502 9.9548 9.9548 9.9751 9.9751 10.0419 10.0419 10.3011 10.3011 10.3645 10.3645 10.5753 10.5753 10.6753 10.6753 10.7120 10.7120 10.7316 10.7316 10.7835 10.7835 10.8141 10.8141 10.9940 10.9940 11.1595 11.1595 11.3241 11.3241 11.3708 11.3708 12.1313 12.1313 12.2294 12.2294 12.7634 12.7634 13.3409 13.3409 13.9381 13.9381 14.0749 14.0749 14.8133 14.8133 14.9294 14.9294 15.0584 15.0584 15.3484 15.3484 15.6034 15.6034 15.7374 15.7374 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 0.5480 0.5480 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 = 0.2000 0.3464 0.2206 ( 8196 PWs) bands (ev): -63.7079 -63.7079 -30.6531 -30.6531 -30.3726 -30.3726 -30.3570 -30.3570 0.8587 0.8587 1.7754 1.7754 3.7047 3.7047 3.7183 3.7183 4.1809 4.1809 4.4479 4.4479 5.9293 5.9293 6.9691 6.9691 7.2689 7.2689 7.2935 7.2935 7.4905 7.4905 7.6175 7.6175 8.1981 8.1981 8.4684 8.4684 8.5753 8.5753 8.7715 8.7715 9.0225 9.0225 9.1196 9.1196 9.1831 9.1831 9.2382 9.2382 9.3319 9.3319 9.5062 9.5062 9.5800 9.5800 9.6120 9.6120 9.7372 9.7372 9.8151 9.8151 9.9442 9.9442 9.9976 9.9976 10.3497 10.3497 10.5590 10.5590 10.5884 10.5884 10.6696 10.6696 10.7074 10.7074 10.8481 10.8481 10.9201 10.9201 11.0251 11.0251 11.2713 11.2713 11.3352 11.3352 11.3928 11.3928 11.5688 11.5688 11.7813 11.7813 12.2184 12.2184 12.5722 12.5722 12.7256 12.7256 13.1697 13.1697 13.8298 13.8298 14.7189 14.7189 15.0314 15.0314 15.1509 15.1509 15.2801 15.2801 15.8396 15.8396 15.9511 15.9511 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 0.9515 0.9515 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 = 0.2000 0.5774-0.0000 ( 8192 PWs) bands (ev): -63.7079 -63.7079 -30.6531 -30.6531 -30.3726 -30.3726 -30.3570 -30.3570 1.7113 1.7113 1.9293 1.9293 3.1637 3.1637 3.2621 3.2621 3.8654 3.8654 4.5830 4.5830 5.4835 5.4835 5.9664 5.9664 6.6658 6.6658 7.2511 7.2511 8.1427 8.1427 8.2693 8.2693 8.4013 8.4013 8.4730 8.4730 8.7183 8.7183 8.7513 8.7513 8.8325 8.8325 8.9413 8.9413 9.1283 9.1283 9.2480 9.2480 9.4129 9.4129 9.4403 9.4403 9.5307 9.5307 9.9051 9.9051 10.0249 10.0249 10.0739 10.0739 10.2148 10.2148 10.2450 10.2450 10.2914 10.2914 10.3545 10.3545 10.3661 10.3661 10.4175 10.4175 10.6557 10.6557 10.7224 10.7224 10.7778 10.7778 10.7928 10.7928 10.8791 10.8791 11.0681 11.0681 11.4060 11.4060 11.4726 11.4726 12.3539 12.3539 12.9603 12.9603 13.1537 13.1537 13.4728 13.4728 13.8406 13.8406 14.1672 14.1672 14.4552 14.4552 15.3054 15.3054 15.4487 15.4487 15.8960 15.8960 15.9080 15.9080 16.2315 16.2317 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 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 = 0.2000 0.5774 0.2206 ( 8175 PWs) bands (ev): -63.7079 -63.7079 -30.6530 -30.6530 -30.3726 -30.3726 -30.3570 -30.3570 1.9679 1.9679 2.0966 2.0966 2.6761 2.6761 3.0458 3.0458 3.5707 3.5707 4.4178 4.4178 6.3468 6.3468 6.5131 6.5131 7.1498 7.1498 7.3371 7.3371 7.7082 7.7082 7.9613 7.9613 8.1201 8.1201 8.4631 8.4631 8.5088 8.5088 8.7284 8.7284 8.9930 8.9930 9.0440 9.0440 9.2101 9.2101 9.2349 9.2349 9.3468 9.3468 9.4464 9.4464 9.5141 9.5141 9.7120 9.7120 9.9201 9.9201 10.0112 10.0112 10.0306 10.0306 10.1076 10.1076 10.2623 10.2623 10.3165 10.3165 10.4442 10.4442 10.5713 10.5713 10.6597 10.6597 10.7551 10.7551 10.8589 10.8589 10.9721 10.9721 11.1996 11.1996 11.3206 11.3206 11.4958 11.4958 11.8155 11.8155 11.9497 11.9497 12.3339 12.3339 12.5124 12.5124 13.0666 13.0666 13.3725 13.3725 13.7400 13.7400 14.5794 14.5794 14.6240 14.6240 15.1736 15.1736 16.2434 16.2434 16.9579 16.9579 17.2668 17.2668 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 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 12.7661 ev ! total energy = -799.01227074 Ry Harris-Foulkes estimate = -799.01227075 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.88576078 Ry hartree contribution = 226.15464053 Ry xc contribution = -306.06872004 Ry ewald contribution = -476.21199659 Ry smearing contrib. (-TS) = -0.00043386 Ry convergence has been achieved in 11 iterations Writing output data file MgxSiNix6.save init_run : 2.27s CPU 2.40s WALL ( 1 calls) electrons : 57.23s CPU 59.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.78s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 47.61s CPU 48.13s WALL ( 11 calls) sum_band : 7.34s CPU 8.06s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.08s WALL ( 12 calls) newd : 2.26s CPU 3.10s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 230 calls) cegterg : 44.51s CPU 44.99s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 110 calls) addusdens : 1.00s CPU 1.65s WALL ( 11 calls) Called by *egterg: h_psi : 26.06s CPU 26.36s WALL ( 474 calls) s_psi : 4.04s CPU 4.08s WALL ( 474 calls) g_psi : 0.08s CPU 0.06s WALL ( 354 calls) cdiaghg : 10.02s CPU 10.19s WALL ( 464 calls) cegterg:over : 2.11s CPU 2.12s WALL ( 354 calls) cegterg:upda : 1.66s CPU 1.68s WALL ( 354 calls) cegterg:last : 0.79s CPU 0.80s WALL ( 120 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 464 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 464 calls) cdiaghg:para : 0.84s CPU 0.85s WALL ( 928 calls) Called by h_psi: h_psi:vloc : 17.82s CPU 18.13s WALL ( 474 calls) h_psi:vnl : 8.12s CPU 8.11s WALL ( 474 calls) add_vuspsi : 4.45s CPU 4.38s WALL ( 474 calls) General routines calbec : 4.91s CPU 4.99s WALL ( 584 calls) fft : 0.32s CPU 0.33s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 19.48s CPU 19.68s WALL ( 169956 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 7.36s CPU 7.50s WALL ( 170404 calls) PWSCF : 1m 2.99s CPU 1m 6.23s WALL This run was terminated on: 20: 8:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=