Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 19 5 3357 1360 199 Max 36 20 7 3376 1386 210 Sum 2569 1425 401 242373 98985 14527 bravais-lattice index = 14 lattice parameter (alat) = 9.9454 a.u. unit-cell volume = 2427.4796 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 327.0000 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)= 9.945439 celldm(2)= 1.000000 celldm(3)= 2.467651 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.467651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.405244 ) PseudoPot. # 1 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. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 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 Ni 10.00 58.69340 Ni( 1.00) Zn 12.00 65.40900 Zn( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2338255 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2338255 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2338255 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2338255 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2338255 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2338255 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2338255 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2338255 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1350812), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1350812), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1350812), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1350812), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1350812), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1350812), wk = 0.1066667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 242373 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 98985 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 354, 140) NL pseudopotentials 0.97 Mb ( 177, 360) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3376) G-vector shells 0.01 Mb ( 1706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 354, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.54 Mb ( 360, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 115.99227, renormalised to 116.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 80.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.7 secs total energy = -759.36764185 Ry Harris-Foulkes estimate = -761.72589440 Ry estimated scf accuracy < 3.41689361 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -759.33103169 Ry Harris-Foulkes estimate = -761.18342973 Ry estimated scf accuracy < 3.69515882 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.0 secs total energy = -759.78808691 Ry Harris-Foulkes estimate = -760.91449169 Ry estimated scf accuracy < 3.82264535 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.4 total cpu time spent up to now is 42.8 secs total energy = -760.29303324 Ry Harris-Foulkes estimate = -760.66292598 Ry estimated scf accuracy < 1.40391889 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 49.3 secs total energy = -760.44853789 Ry Harris-Foulkes estimate = -760.45559294 Ry estimated scf accuracy < 0.01866579 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 5.9 total cpu time spent up to now is 61.1 secs total energy = -760.45867069 Ry Harris-Foulkes estimate = -760.46184383 Ry estimated scf accuracy < 0.00884824 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-06, avg # of iterations = 2.6 total cpu time spent up to now is 68.3 secs total energy = -760.45941899 Ry Harris-Foulkes estimate = -760.45998002 Ry estimated scf accuracy < 0.00170921 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.6 total cpu time spent up to now is 75.9 secs total energy = -760.45968235 Ry Harris-Foulkes estimate = -760.45969742 Ry estimated scf accuracy < 0.00006435 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-08, avg # of iterations = 3.7 total cpu time spent up to now is 84.1 secs total energy = -760.45969697 Ry Harris-Foulkes estimate = -760.45969980 Ry estimated scf accuracy < 0.00000954 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs total energy = -760.45969760 Ry Harris-Foulkes estimate = -760.45969802 Ry estimated scf accuracy < 0.00000130 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 98.4 secs total energy = -760.45969783 Ry Harris-Foulkes estimate = -760.45969785 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 3.2 total cpu time spent up to now is 106.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12385 PWs) bands (ev): -17.1156 -17.1156 -17.0452 -17.0452 -17.0135 -17.0135 -16.9399 -16.9399 -16.9069 -16.9069 -16.9064 -16.9064 -16.8499 -16.8499 -16.8493 -16.8493 -7.8877 -7.8877 -7.4830 -7.4830 -7.3075 -7.3075 -6.8532 -6.8532 -6.8179 -6.8179 -6.7459 -6.7459 -6.7002 -6.7002 -6.6655 -6.6655 -5.8522 -5.8522 -5.6975 -5.6975 -5.0311 -5.0311 -4.9884 -4.9884 -4.9765 -4.9765 -4.9662 -4.9662 -4.4750 -4.4750 -4.4462 -4.4462 -4.2657 -4.2657 -4.2413 -4.2413 -4.1759 -4.1759 -4.0203 -4.0203 -3.3595 -3.3595 -3.3573 -3.3573 -3.2076 -3.2076 -3.1993 -3.1993 -3.1901 -3.1901 -3.0680 -3.0680 -3.0328 -3.0328 -3.0261 -3.0261 -2.7891 -2.7891 -2.7107 -2.7107 -2.6711 -2.6711 -2.4293 -2.4293 -2.4288 -2.4288 -2.3819 -2.3819 -2.3565 -2.3565 -2.3443 -2.3443 -2.1142 -2.1142 -2.0045 -2.0045 -1.9377 -1.9377 -1.9361 -1.9361 -1.8174 -1.8174 -1.7985 -1.7985 -0.6161 -0.6161 -0.6103 -0.6103 -0.0062 -0.0062 0.0145 0.0145 0.1343 0.1343 0.1344 0.1344 0.5272 0.5272 0.5443 0.5443 3.5669 3.5669 3.5738 3.5738 3.8596 3.8596 3.8620 3.8620 4.9442 4.9442 5.3373 5.3373 5.7798 5.7798 5.7822 5.7822 5.8754 5.8754 6.1491 6.1491 6.2378 6.2378 6.4801 6.4801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1351 ( 12368 PWs) bands (ev): -17.1046 -17.1046 -17.0750 -17.0750 -16.9830 -16.9830 -16.9517 -16.9517 -16.9068 -16.9068 -16.9065 -16.9065 -16.8497 -16.8497 -16.8495 -16.8495 -7.8297 -7.8297 -7.6658 -7.6658 -7.0776 -7.0776 -6.8459 -6.8459 -6.8326 -6.8326 -6.7993 -6.7993 -6.7257 -6.7257 -6.7084 -6.7084 -5.7999 -5.7999 -5.7256 -5.7256 -5.0224 -5.0224 -5.0010 -5.0010 -4.9732 -4.9732 -4.9680 -4.9680 -4.4679 -4.4679 -4.4533 -4.4533 -4.2601 -4.2601 -4.2477 -4.2477 -4.1292 -4.1292 -4.0488 -4.0488 -3.3881 -3.3881 -3.3826 -3.3826 -3.2318 -3.2318 -3.2288 -3.2288 -3.1642 -3.1642 -3.1037 -3.1037 -2.9872 -2.9872 -2.9852 -2.9852 -2.7653 -2.7653 -2.7265 -2.7265 -2.5705 -2.5705 -2.4341 -2.4341 -2.4284 -2.4284 -2.4190 -2.4190 -2.3798 -2.3798 -2.3748 -2.3748 -2.0956 -2.0956 -2.0270 -2.0270 -1.9364 -1.9364 -1.9274 -1.9274 -1.8183 -1.8183 -1.8075 -1.8075 -0.6123 -0.6123 -0.6095 -0.6095 -0.0003 -0.0003 0.0102 0.0102 0.1362 0.1362 0.1364 0.1364 0.5315 0.5315 0.5401 0.5401 3.5272 3.5272 3.5303 3.5303 3.9106 3.9106 3.9121 3.9121 5.0229 5.0229 5.2122 5.2122 5.7038 5.7038 5.7044 5.7044 5.9367 5.9367 6.1012 6.1012 6.2823 6.2823 6.4935 6.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 12365 PWs) bands (ev): -17.0989 -17.0989 -17.0310 -17.0310 -17.0033 -17.0033 -16.9318 -16.9318 -16.9231 -16.9231 -16.9162 -16.9162 -16.8635 -16.8635 -16.8571 -16.8571 -7.8179 -7.8179 -7.4798 -7.4798 -7.3076 -7.3076 -6.9688 -6.9688 -6.8186 -6.8186 -6.7504 -6.7504 -6.7035 -6.7035 -6.6624 -6.6624 -5.8130 -5.8130 -5.7235 -5.7235 -5.0454 -5.0454 -4.9698 -4.9698 -4.9630 -4.9630 -4.9475 -4.9475 -4.4343 -4.4343 -4.3633 -4.3633 -4.3211 -4.3211 -4.2032 -4.2032 -4.0494 -4.0494 -3.9787 -3.9787 -3.4716 -3.4716 -3.4374 -3.4374 -3.3411 -3.3411 -3.2594 -3.2594 -3.2411 -3.2411 -3.2346 -3.2346 -3.0378 -3.0378 -2.9705 -2.9705 -2.8679 -2.8679 -2.7947 -2.7947 -2.6879 -2.6879 -2.6644 -2.6644 -2.4107 -2.4107 -2.3681 -2.3681 -2.2865 -2.2865 -2.1590 -2.1590 -2.1256 -2.1256 -2.1062 -2.1062 -2.0246 -2.0246 -2.0025 -2.0025 -1.5555 -1.5555 -1.5081 -1.5081 -0.5698 -0.5698 -0.5636 -0.5636 -0.0013 -0.0013 0.0158 0.0158 0.1428 0.1428 0.1456 0.1456 0.5477 0.5477 0.5590 0.5590 3.5007 3.5007 3.5387 3.5387 3.9345 3.9345 3.9692 3.9692 5.0500 5.0500 5.4243 5.4243 5.8384 5.8384 5.8542 5.8542 5.8875 5.8875 5.9976 5.9976 6.3131 6.3131 6.3833 6.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000 0.1351 ( 12381 PWs) bands (ev): -17.0885 -17.0885 -17.0601 -17.0601 -16.9735 -16.9735 -16.9435 -16.9435 -16.9211 -16.9211 -16.9179 -16.9179 -16.8618 -16.8618 -16.8586 -16.8586 -7.7669 -7.7669 -7.6256 -7.6256 -7.1480 -7.1480 -7.0048 -7.0048 -6.8037 -6.8037 -6.7482 -6.7482 -6.7212 -6.7212 -6.7014 -6.7014 -5.7904 -5.7904 -5.7352 -5.7352 -5.0304 -5.0304 -4.9847 -4.9847 -4.9632 -4.9632 -4.9513 -4.9513 -4.4182 -4.4182 -4.3870 -4.3870 -4.2817 -4.2817 -4.2280 -4.2280 -4.0297 -4.0297 -3.9877 -3.9877 -3.4900 -3.4900 -3.4746 -3.4746 -3.3874 -3.3874 -3.3751 -3.3751 -3.1081 -3.1081 -3.0959 -3.0959 -3.0242 -3.0242 -2.9453 -2.9453 -2.9059 -2.9059 -2.7873 -2.7873 -2.7164 -2.7164 -2.6872 -2.6872 -2.4240 -2.4240 -2.4041 -2.4041 -2.3121 -2.3121 -2.2088 -2.2088 -2.1086 -2.1086 -2.0983 -2.0983 -1.9727 -1.9727 -1.9590 -1.9590 -1.5563 -1.5563 -1.5296 -1.5296 -0.5674 -0.5674 -0.5637 -0.5637 0.0022 0.0022 0.0117 0.0117 0.1434 0.1434 0.1457 0.1457 0.5502 0.5502 0.5566 0.5566 3.4965 3.4965 3.5152 3.5152 3.9633 3.9633 3.9800 3.9800 5.1221 5.1221 5.2988 5.2988 5.7749 5.7749 5.7910 5.7910 5.8926 5.8926 6.0044 6.0044 6.3829 6.3829 6.4935 6.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 12388 PWs) bands (ev): -17.0616 -17.0616 -17.0007 -17.0007 -16.9777 -16.9777 -16.9601 -16.9601 -16.9406 -16.9406 -16.9128 -16.9128 -16.8934 -16.8934 -16.8751 -16.8751 -7.6404 -7.6404 -7.4746 -7.4746 -7.3084 -7.3084 -7.2320 -7.2320 -6.7948 -6.7948 -6.7577 -6.7577 -6.7042 -6.7042 -6.6580 -6.6580 -5.7901 -5.7901 -5.7412 -5.7412 -5.0530 -5.0530 -4.9489 -4.9489 -4.9445 -4.9445 -4.9101 -4.9101 -4.3826 -4.3826 -4.3661 -4.3661 -4.1310 -4.1310 -4.0731 -4.0731 -3.9032 -3.9032 -3.8789 -3.8789 -3.7357 -3.7357 -3.6619 -3.6619 -3.4813 -3.4813 -3.4402 -3.4402 -3.3594 -3.3594 -3.3225 -3.3225 -3.1952 -3.1952 -3.0041 -3.0041 -2.9210 -2.9210 -2.7881 -2.7881 -2.7504 -2.7504 -2.6455 -2.6455 -2.4155 -2.4155 -2.3734 -2.3734 -2.2905 -2.2905 -2.2461 -2.2461 -2.1733 -2.1733 -2.1278 -2.1278 -2.0657 -2.0657 -1.8458 -1.8458 -1.2869 -1.2869 -1.2221 -1.2221 -0.5095 -0.5095 -0.4874 -0.4874 0.0015 0.0015 0.0173 0.0173 0.1546 0.1546 0.1635 0.1635 0.5792 0.5792 0.5864 0.5864 3.3874 3.3874 3.4888 3.4888 4.0503 4.0503 4.1792 4.1792 5.2382 5.2382 5.5970 5.5970 5.6791 5.6791 5.8593 5.8593 5.9984 5.9984 6.1097 6.1097 6.1402 6.1402 6.2764 6.2764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000 0.1351 ( 12390 PWs) bands (ev): -17.0522 -17.0522 -17.0269 -17.0269 -16.9568 -16.9568 -16.9545 -16.9545 -16.9425 -16.9425 -16.9224 -16.9224 -16.8878 -16.8878 -16.8789 -16.8789 -7.6087 -7.6087 -7.5306 -7.5306 -7.2763 -7.2763 -7.2427 -7.2427 -6.7677 -6.7677 -6.7494 -6.7494 -6.7118 -6.7118 -6.6840 -6.6840 -5.7810 -5.7810 -5.7496 -5.7496 -5.0275 -5.0275 -4.9716 -4.9716 -4.9391 -4.9391 -4.9252 -4.9252 -4.3595 -4.3595 -4.3424 -4.3424 -4.1547 -4.1547 -4.1382 -4.1382 -3.8806 -3.8806 -3.8477 -3.8477 -3.6982 -3.6982 -3.6582 -3.6582 -3.5851 -3.5851 -3.4852 -3.4852 -3.2865 -3.2865 -3.2291 -3.2291 -3.1446 -3.1446 -3.0747 -3.0747 -2.9037 -2.9037 -2.8430 -2.8430 -2.7043 -2.7043 -2.6617 -2.6617 -2.5284 -2.5284 -2.4691 -2.4691 -2.3167 -2.3167 -2.2272 -2.2272 -2.0671 -2.0671 -2.0290 -2.0290 -1.9971 -1.9971 -1.8979 -1.8979 -1.2956 -1.2956 -1.2596 -1.2596 -0.5035 -0.5035 -0.4923 -0.4923 0.0071 0.0071 0.0152 0.0152 0.1569 0.1569 0.1613 0.1613 0.5806 0.5806 0.5846 0.5846 3.4123 3.4123 3.4630 3.4630 4.0826 4.0826 4.1472 4.1472 5.3074 5.3074 5.4874 5.4874 5.7339 5.7339 5.8139 5.8139 5.9076 5.9076 5.9569 5.9569 6.3306 6.3306 6.4005 6.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 12377 PWs) bands (ev): -17.0854 -17.0854 -17.0190 -17.0190 -16.9948 -16.9948 -16.9363 -16.9363 -16.9255 -16.9255 -16.9233 -16.9233 -16.8726 -16.8726 -16.8651 -16.8651 -7.7974 -7.7974 -7.4833 -7.4833 -7.3085 -7.3085 -6.9847 -6.9847 -6.8402 -6.8402 -6.7525 -6.7525 -6.7040 -6.7040 -6.6634 -6.6634 -5.7823 -5.7823 -5.7289 -5.7289 -5.0414 -5.0414 -4.9604 -4.9604 -4.9469 -4.9469 -4.9346 -4.9346 -4.5192 -4.5192 -4.3305 -4.3305 -4.2647 -4.2647 -4.2226 -4.2226 -3.9917 -3.9917 -3.9147 -3.9147 -3.6502 -3.6502 -3.5834 -3.5834 -3.4035 -3.4035 -3.3668 -3.3668 -3.3217 -3.3217 -3.2335 -3.2335 -3.0218 -3.0218 -2.9832 -2.9832 -2.7418 -2.7418 -2.7243 -2.7243 -2.7096 -2.7096 -2.5489 -2.5489 -2.4503 -2.4503 -2.4109 -2.4109 -2.2901 -2.2901 -2.1592 -2.1592 -2.1032 -2.1032 -2.0404 -2.0404 -2.0164 -2.0164 -1.9519 -1.9519 -1.7849 -1.7849 -1.2888 -1.2888 -0.6035 -0.6035 -0.5000 -0.5000 0.0050 0.0050 0.0196 0.0196 0.1494 0.1494 0.1547 0.1547 0.5652 0.5652 0.5726 0.5726 3.4458 3.4458 3.5256 3.5256 3.8875 3.8875 4.1104 4.1104 5.1239 5.1239 5.5334 5.5334 5.7151 5.7151 5.9102 5.9102 6.0271 6.0271 6.0359 6.0359 6.2126 6.2126 6.3684 6.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000 0.1351 ( 12380 PWs) bands (ev): -17.0757 -17.0757 -17.0470 -17.0470 -16.9662 -16.9662 -16.9393 -16.9393 -16.9326 -16.9326 -16.9233 -16.9233 -16.8727 -16.8727 -16.8651 -16.8651 -7.7730 -7.7730 -7.5545 -7.5545 -7.2705 -7.2705 -6.9360 -6.9360 -6.8430 -6.8430 -6.7481 -6.7481 -6.7165 -6.7165 -6.6965 -6.6965 -5.7844 -5.7844 -5.7217 -5.7217 -5.0274 -5.0274 -4.9761 -4.9761 -4.9470 -4.9470 -4.9355 -4.9355 -4.5159 -4.5159 -4.3022 -4.3022 -4.2684 -4.2684 -4.2349 -4.2349 -4.0511 -4.0511 -3.8623 -3.8623 -3.6781 -3.6781 -3.5815 -3.5815 -3.5106 -3.5106 -3.3425 -3.3425 -3.2143 -3.2143 -3.1874 -3.1874 -2.9735 -2.9735 -2.9431 -2.9431 -2.8374 -2.8374 -2.7799 -2.7799 -2.6561 -2.6561 -2.5564 -2.5564 -2.4912 -2.4912 -2.4080 -2.4080 -2.3879 -2.3879 -2.1525 -2.1525 -2.0941 -2.0941 -2.0250 -2.0250 -1.9569 -1.9569 -1.9088 -1.9088 -1.8131 -1.8131 -1.2898 -1.2898 -0.6031 -0.6031 -0.4999 -0.4999 0.0043 0.0043 0.0173 0.0173 0.1479 0.1479 0.1548 0.1548 0.5661 0.5661 0.5719 0.5719 3.4416 3.4416 3.5233 3.5233 3.8964 3.8964 4.1147 4.1147 5.1749 5.1749 5.4103 5.4103 5.7590 5.7590 5.8031 5.8031 5.9174 5.9174 6.1986 6.1986 6.2463 6.2463 6.4604 6.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 12394 PWs) bands (ev): -17.0560 -17.0560 -16.9938 -16.9938 -16.9758 -16.9758 -16.9623 -16.9623 -16.9431 -16.9431 -16.9113 -16.9113 -16.8944 -16.8944 -16.8803 -16.8803 -7.7591 -7.7591 -7.4888 -7.4888 -7.3008 -7.3008 -7.0763 -7.0763 -6.8169 -6.8169 -6.7543 -6.7543 -6.7052 -6.7052 -6.6624 -6.6624 -5.7669 -5.7669 -5.7190 -5.7190 -5.0407 -5.0407 -4.9409 -4.9409 -4.9236 -4.9236 -4.9062 -4.9062 -4.4948 -4.4948 -4.3848 -4.3848 -4.2154 -4.2154 -4.1872 -4.1872 -4.0193 -4.0193 -3.9309 -3.9309 -3.7586 -3.7586 -3.6963 -3.6963 -3.5552 -3.5552 -3.5248 -3.5248 -3.2719 -3.2719 -3.2072 -3.2072 -3.1408 -3.1408 -2.8729 -2.8729 -2.8341 -2.8341 -2.6774 -2.6774 -2.6420 -2.6420 -2.5309 -2.5309 -2.4011 -2.4011 -2.3777 -2.3777 -2.2745 -2.2745 -2.2148 -2.2148 -2.1335 -2.1335 -2.0966 -2.0966 -2.0771 -2.0771 -1.9516 -1.9516 -1.4955 -1.4955 -1.2587 -1.2587 -0.5597 -0.5597 -0.4915 -0.4915 0.0132 0.0132 0.0240 0.0240 0.1587 0.1587 0.1661 0.1661 0.5925 0.5925 0.5971 0.5971 3.3925 3.3925 3.4712 3.4712 3.9749 3.9749 4.1351 4.1351 5.2891 5.2891 5.5440 5.5440 5.8298 5.8298 5.9199 5.9199 6.0791 6.0791 6.2165 6.2165 6.2520 6.2520 6.4568 6.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000 0.1351 ( 12368 PWs) bands (ev): -17.0473 -17.0473 -17.0205 -17.0205 -16.9612 -16.9612 -16.9506 -16.9506 -16.9427 -16.9427 -16.9207 -16.9207 -16.8917 -16.8917 -16.8822 -16.8822 -7.7296 -7.7296 -7.5615 -7.5615 -7.2623 -7.2623 -7.0602 -7.0602 -6.7947 -6.7947 -6.7474 -6.7474 -6.7182 -6.7182 -6.6920 -6.6920 -5.7664 -5.7664 -5.7164 -5.7164 -5.0210 -5.0210 -4.9604 -4.9604 -4.9230 -4.9230 -4.9125 -4.9125 -4.4807 -4.4807 -4.3655 -4.3655 -4.2366 -4.2366 -4.1997 -4.1997 -4.0513 -4.0513 -3.9508 -3.9508 -3.7493 -3.7493 -3.6741 -3.6741 -3.5567 -3.5567 -3.4291 -3.4291 -3.2805 -3.2805 -3.2675 -3.2675 -3.0559 -3.0559 -2.9342 -2.9342 -2.8160 -2.8160 -2.7458 -2.7458 -2.5701 -2.5701 -2.5499 -2.5499 -2.4807 -2.4807 -2.4196 -2.4196 -2.3329 -2.3329 -2.1701 -2.1701 -2.1195 -2.1195 -2.0694 -2.0694 -1.9853 -1.9853 -1.9396 -1.9396 -1.5182 -1.5182 -1.2711 -1.2711 -0.5569 -0.5569 -0.4937 -0.4937 0.0141 0.0141 0.0227 0.0227 0.1594 0.1594 0.1649 0.1649 0.5931 0.5931 0.5967 0.5967 3.4003 3.4003 3.4593 3.4593 3.9879 3.9879 4.1288 4.1288 5.3154 5.3154 5.4922 5.4922 5.8377 5.8377 5.8852 5.8852 6.0385 6.0385 6.1726 6.1726 6.3309 6.3309 6.5576 6.5576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 12315 PWs) bands (ev): -17.0457 -17.0457 -16.9808 -16.9808 -16.9776 -16.9776 -16.9593 -16.9593 -16.9501 -16.9501 -16.9100 -16.9100 -16.8956 -16.8956 -16.8900 -16.8900 -7.8803 -7.8803 -7.5112 -7.5112 -7.2870 -7.2870 -6.9026 -6.9026 -6.8455 -6.8455 -6.7478 -6.7478 -6.7020 -6.7020 -6.6713 -6.6713 -5.7280 -5.7280 -5.6755 -5.6755 -4.9974 -4.9974 -4.9299 -4.9299 -4.8950 -4.8950 -4.8902 -4.8902 -4.6048 -4.6048 -4.4783 -4.4783 -4.3847 -4.3847 -4.2891 -4.2891 -4.1889 -4.1889 -4.1393 -4.1393 -3.6952 -3.6952 -3.6681 -3.6681 -3.6369 -3.6369 -3.6314 -3.6314 -3.2452 -3.2452 -3.1951 -3.1951 -2.8836 -2.8836 -2.6880 -2.6880 -2.5209 -2.5209 -2.5146 -2.5146 -2.5037 -2.5037 -2.4618 -2.4618 -2.3896 -2.3896 -2.3197 -2.3197 -2.2365 -2.2365 -2.2081 -2.2081 -2.1695 -2.1695 -2.1307 -2.1307 -2.0787 -2.0787 -1.8800 -1.8800 -1.8316 -1.8316 -1.5071 -1.5071 -0.6013 -0.6013 -0.5397 -0.5397 0.0296 0.0296 0.0333 0.0333 0.1637 0.1637 0.1691 0.1691 0.6132 0.6132 0.6178 0.6178 3.4075 3.4075 3.4392 3.4392 3.9336 3.9336 4.0041 4.0041 5.3056 5.3056 5.4307 5.4307 6.1272 6.1272 6.1651 6.1651 6.2527 6.2527 6.3686 6.3686 6.5141 6.5143 6.5426 6.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000 0.1351 ( 12342 PWs) bands (ev): -17.0372 -17.0372 -17.0120 -17.0120 -16.9609 -16.9609 -16.9501 -16.9501 -16.9441 -16.9441 -16.9191 -16.9191 -16.8957 -16.8957 -16.8900 -16.8900 -7.8264 -7.8264 -7.6633 -7.6633 -7.1185 -7.1185 -6.9092 -6.9092 -6.8514 -6.8514 -6.7584 -6.7584 -6.7245 -6.7245 -6.7064 -6.7064 -5.7195 -5.7195 -5.6751 -5.6751 -4.9899 -4.9899 -4.9418 -4.9418 -4.8966 -4.8966 -4.8876 -4.8876 -4.5998 -4.5998 -4.5005 -4.5005 -4.3192 -4.3192 -4.2985 -4.2985 -4.1961 -4.1961 -4.1656 -4.1656 -3.7560 -3.7560 -3.7439 -3.7439 -3.5635 -3.5635 -3.4981 -3.4981 -3.2762 -3.2762 -3.2617 -3.2617 -2.7680 -2.7680 -2.6655 -2.6655 -2.6012 -2.6012 -2.5850 -2.5850 -2.5265 -2.5265 -2.4842 -2.4842 -2.3949 -2.3949 -2.3213 -2.3213 -2.2515 -2.2515 -2.1943 -2.1943 -2.1461 -2.1461 -2.0770 -2.0770 -1.9972 -1.9972 -1.9177 -1.9177 -1.8523 -1.8523 -1.5180 -1.5180 -0.5921 -0.5921 -0.5460 -0.5460 0.0290 0.0290 0.0334 0.0334 0.1655 0.1655 0.1691 0.1691 0.6141 0.6141 0.6170 0.6170 3.3917 3.3917 3.4236 3.4236 3.9536 3.9536 4.0231 4.0231 5.3185 5.3185 5.4068 5.4068 6.0389 6.0389 6.1061 6.1061 6.3254 6.3254 6.4544 6.4544 6.4982 6.4982 6.5649 6.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 2.1779 ev ! total energy = -760.45969784 Ry Harris-Foulkes estimate = -760.45969784 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -545.14759980 Ry hartree contribution = 346.47210497 Ry xc contribution = -259.68944087 Ry ewald contribution = -302.09476213 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnNixCNx4.save init_run : 3.68s CPU 3.82s WALL ( 1 calls) electrons : 95.22s CPU 96.23s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.13s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 81.01s CPU 81.77s WALL ( 12 calls) sum_band : 12.46s CPU 12.64s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 1.62s CPU 1.67s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 300 calls) cegterg : 79.13s CPU 79.78s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.04s WALL ( 144 calls) addusdens : 1.30s CPU 1.32s WALL ( 12 calls) Called by *egterg: h_psi : 49.96s CPU 50.54s WALL ( 605 calls) s_psi : 4.66s CPU 4.69s WALL ( 605 calls) g_psi : 0.07s CPU 0.07s WALL ( 449 calls) cdiaghg : 18.10s CPU 18.12s WALL ( 593 calls) cegterg:over : 3.46s CPU 3.53s WALL ( 449 calls) cegterg:upda : 2.36s CPU 2.34s WALL ( 449 calls) cegterg:last : 1.01s CPU 1.01s WALL ( 144 calls) cdiaghg:chol : 0.90s CPU 0.87s WALL ( 593 calls) cdiaghg:inve : 0.74s CPU 0.69s WALL ( 593 calls) cdiaghg:para : 1.19s CPU 1.34s WALL ( 1186 calls) Called by h_psi: h_psi:vloc : 41.32s CPU 41.81s WALL ( 605 calls) h_psi:vnl : 8.54s CPU 8.59s WALL ( 605 calls) add_vuspsi : 4.09s CPU 4.13s WALL ( 605 calls) General routines calbec : 6.12s CPU 6.13s WALL ( 749 calls) fft : 0.25s CPU 0.24s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 47.28s CPU 48.03s WALL ( 251864 calls) interpolate : 0.10s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 30.21s CPU 30.14s WALL ( 252351 calls) PWSCF : 1m44.92s CPU 1m51.74s WALL This run was terminated on: 4:27:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=