Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 57 15 2505 2418 346 Max 59 58 16 2511 2441 351 Sum 4231 4117 1135 180503 174783 25101 bravais-lattice index = 14 lattice parameter (alat) = 13.6764 a.u. unit-cell volume = 1808.8396 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 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)= 13.676397 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 PseudoPot. # 3 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. # 4 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) N 5.00 14.00670 N( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 180503 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 174783 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 620, 108) NL pseudopotentials 1.70 Mb ( 310, 360) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.01 Mb ( 818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.09 Mb ( 620, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.19 Mb ( 360, 2, 108) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 89.92255, renormalised to 90.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 13.7 secs per-process dynamical memory: 170.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 25.4 secs total energy = -436.58909170 Ry Harris-Foulkes estimate = -438.99810439 Ry estimated scf accuracy < 3.24746217 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.2 total cpu time spent up to now is 38.4 secs total energy = -434.33516502 Ry Harris-Foulkes estimate = -441.12757973 Ry estimated scf accuracy < 24.02114433 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 4.1 total cpu time spent up to now is 50.8 secs total energy = -436.58544910 Ry Harris-Foulkes estimate = -439.15128928 Ry estimated scf accuracy < 14.66224333 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.5 total cpu time spent up to now is 61.8 secs total energy = -436.77044164 Ry Harris-Foulkes estimate = -438.64688632 Ry estimated scf accuracy < 17.21881600 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 3.5 total cpu time spent up to now is 72.2 secs total energy = -437.97428114 Ry Harris-Foulkes estimate = -438.06202194 Ry estimated scf accuracy < 0.68789143 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 1.5 total cpu time spent up to now is 81.0 secs total energy = -437.98028771 Ry Harris-Foulkes estimate = -438.00265827 Ry estimated scf accuracy < 0.20919040 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -437.96731524 Ry Harris-Foulkes estimate = -437.98596034 Ry estimated scf accuracy < 0.08045368 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 2.9 total cpu time spent up to now is 99.2 secs total energy = -437.97634849 Ry Harris-Foulkes estimate = -437.97746205 Ry estimated scf accuracy < 0.00765326 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-06, avg # of iterations = 4.4 total cpu time spent up to now is 110.8 secs total energy = -437.97731592 Ry Harris-Foulkes estimate = -437.97749957 Ry estimated scf accuracy < 0.00130445 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.3 total cpu time spent up to now is 120.1 secs total energy = -437.97729244 Ry Harris-Foulkes estimate = -437.97737000 Ry estimated scf accuracy < 0.00038151 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 2.2 total cpu time spent up to now is 129.4 secs total energy = -437.97731365 Ry Harris-Foulkes estimate = -437.97732274 Ry estimated scf accuracy < 0.00007759 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-08, avg # of iterations = 2.8 total cpu time spent up to now is 138.8 secs total energy = -437.97731277 Ry Harris-Foulkes estimate = -437.97731782 Ry estimated scf accuracy < 0.00002403 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 3.1 total cpu time spent up to now is 148.6 secs total energy = -437.97731561 Ry Harris-Foulkes estimate = -437.97731571 Ry estimated scf accuracy < 0.00000037 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 4.1 total cpu time spent up to now is 162.9 secs total energy = -437.97731595 Ry Harris-Foulkes estimate = -437.97731596 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-11, avg # of iterations = 2.5 total cpu time spent up to now is 173.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22075 PWs) bands (ev): -15.3838 -15.3838 -15.3325 -15.3325 -13.6686 -13.6686 -13.4676 -13.4676 -13.4665 -13.4665 -13.4665 -13.4665 -13.3791 -13.3791 -13.3791 -13.3791 -4.5074 -4.5074 -4.2753 -4.2753 -4.1631 -4.1631 -2.9967 -2.9967 -2.9967 -2.9967 -2.9368 -2.9368 -2.9368 -2.9368 -2.2631 -2.2631 -2.2066 -2.2066 -1.9637 -1.9637 -1.9637 -1.9637 -1.8554 -1.8554 -1.8554 -1.8554 -0.3910 -0.3910 -0.1921 -0.1921 -0.1921 -0.1921 0.0009 0.0009 0.0009 0.0009 0.2930 0.2930 0.3566 0.3566 0.3566 0.3566 0.7014 0.7014 0.7014 0.7014 0.7083 0.7083 1.1576 1.1576 1.2142 1.2142 1.2142 1.2142 1.2904 1.2904 1.2980 1.2980 1.2980 1.2980 2.8877 2.8877 2.8877 2.8877 2.9935 2.9935 4.2221 4.2221 4.2221 4.2221 4.3143 4.3143 5.0694 5.0694 5.0694 5.0694 8.0174 8.0174 8.0174 8.0174 8.6400 8.6400 8.6400 8.6400 8.6802 8.6802 8.8409 8.8409 8.8409 8.8409 8.8415 8.8415 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 0.9962 0.9962 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 21860 PWs) bands (ev): -15.3728 -15.3728 -15.3367 -15.3367 -13.6504 -13.6504 -13.5016 -13.5016 -13.4555 -13.4555 -13.4549 -13.4549 -13.3920 -13.3920 -13.3919 -13.3919 -4.3459 -4.3459 -4.2258 -4.2258 -4.1458 -4.1458 -3.1736 -3.1736 -2.9386 -2.9386 -2.8904 -2.8904 -2.8872 -2.8872 -2.6120 -2.6120 -2.0650 -2.0650 -1.9650 -1.9650 -1.8810 -1.8810 -1.8764 -1.8764 -1.5155 -1.5155 -0.4605 -0.4605 -0.2462 -0.2462 -0.1603 -0.1603 -0.0682 -0.0682 -0.0465 -0.0465 0.1792 0.1792 0.2181 0.2181 0.2191 0.2191 0.4823 0.4823 0.4828 0.4828 0.7822 0.7822 1.0187 1.0187 1.0672 1.0672 1.0865 1.0865 1.1998 1.1998 1.4876 1.4876 1.5041 1.5041 3.1116 3.1116 3.1161 3.1161 3.2258 3.2258 4.1460 4.1460 4.1522 4.1522 4.2335 4.2335 5.1268 5.1268 5.1312 5.1312 8.1125 8.1125 8.1223 8.1223 8.7438 8.7438 8.7601 8.7601 8.7947 8.7947 8.9417 8.9417 9.0403 9.0403 9.0442 9.0442 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 0.7914 0.7914 0.7341 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 21782 PWs) bands (ev): -15.3514 -15.3514 -15.3512 -15.3512 -13.6143 -13.6143 -13.5543 -13.5543 -13.4332 -13.4332 -13.4327 -13.4327 -13.4155 -13.4155 -13.4152 -13.4152 -4.2010 -4.2010 -4.1614 -4.1614 -3.9299 -3.9299 -3.6732 -3.6732 -2.8673 -2.8673 -2.8418 -2.8418 -2.7249 -2.7249 -2.6870 -2.6870 -1.9884 -1.9884 -1.9532 -1.9532 -1.9494 -1.9494 -1.9216 -1.9216 -1.0335 -1.0335 -0.7886 -0.7886 -0.1850 -0.1850 -0.1214 -0.1214 -0.1157 -0.1157 -0.0694 -0.0694 0.0578 0.0578 0.0869 0.0869 0.0993 0.0993 0.2066 0.2066 0.2211 0.2211 0.8789 0.8789 0.9719 0.9719 0.9931 0.9931 1.0833 1.0833 1.1001 1.1001 1.5537 1.5537 1.5726 1.5726 3.3432 3.3432 3.3689 3.3689 3.4855 3.4855 4.0222 4.0222 4.0507 4.0507 4.1096 4.1096 5.1933 5.1933 5.2015 5.2015 8.1845 8.1845 8.2016 8.2016 8.8747 8.8747 8.9913 8.9913 9.0219 9.0219 9.0705 9.0705 9.0848 9.0848 9.1016 9.1016 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 0.0278 0.0278 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 21860 PWs) bands (ev): -15.3728 -15.3728 -15.3367 -15.3367 -13.6504 -13.6504 -13.5016 -13.5016 -13.4555 -13.4555 -13.4549 -13.4549 -13.3920 -13.3920 -13.3919 -13.3919 -4.3459 -4.3459 -4.2258 -4.2258 -4.1458 -4.1458 -3.1736 -3.1736 -2.9386 -2.9386 -2.8904 -2.8904 -2.8872 -2.8872 -2.6120 -2.6120 -2.0650 -2.0650 -1.9650 -1.9650 -1.8810 -1.8810 -1.8764 -1.8764 -1.5155 -1.5155 -0.4605 -0.4605 -0.2462 -0.2462 -0.1603 -0.1603 -0.0682 -0.0682 -0.0465 -0.0465 0.1792 0.1792 0.2181 0.2181 0.2191 0.2191 0.4823 0.4823 0.4828 0.4828 0.7822 0.7822 1.0187 1.0187 1.0672 1.0672 1.0865 1.0865 1.1998 1.1998 1.4876 1.4876 1.5041 1.5041 3.1116 3.1116 3.1161 3.1161 3.2258 3.2258 4.1460 4.1460 4.1522 4.1522 4.2335 4.2335 5.1268 5.1268 5.1312 5.1312 8.1125 8.1125 8.1223 8.1223 8.7440 8.7441 8.7601 8.7601 8.7947 8.7947 8.9417 8.9417 9.0403 9.0403 9.0443 9.0443 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 0.7914 0.7914 0.7341 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 21820 PWs) bands (ev): -15.3705 -15.3705 -15.3366 -15.3366 -13.6470 -13.6470 -13.4769 -13.4769 -13.4694 -13.4694 -13.4688 -13.4688 -13.4124 -13.4124 -13.3782 -13.3782 -4.3166 -4.3166 -4.2180 -4.2180 -4.1337 -4.1337 -3.1930 -3.1930 -2.9342 -2.9342 -2.8480 -2.8480 -2.8172 -2.8172 -2.5984 -2.5984 -2.1258 -2.1258 -2.0322 -2.0322 -1.9119 -1.9119 -1.8573 -1.8573 -1.4070 -1.4070 -0.4859 -0.4859 -0.2389 -0.2389 -0.2363 -0.2363 -0.1558 -0.1558 0.0051 0.0051 0.0550 0.0550 0.2011 0.2011 0.2301 0.2301 0.4798 0.4798 0.4985 0.4985 0.6480 0.6480 0.8584 0.8584 0.8792 0.8792 1.2908 1.2908 1.4735 1.4735 1.4989 1.4989 1.5098 1.5098 2.9202 2.9202 3.2511 3.2511 3.3371 3.3371 4.1418 4.1418 4.1705 4.1705 4.2630 4.2630 5.0703 5.0703 5.1645 5.1645 8.0805 8.0805 8.2332 8.2332 8.7330 8.7330 8.8337 8.8337 8.8605 8.8605 8.9778 8.9778 9.1382 9.1382 9.1386 9.1386 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 0.9959 0.9959 0.1923 0.1923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 21843 PWs) bands (ev): -15.3559 -15.3559 -15.3442 -15.3442 -13.6163 -13.6163 -13.5314 -13.5314 -13.4581 -13.4581 -13.4478 -13.4478 -13.4276 -13.4276 -13.3903 -13.3903 -4.2041 -4.2041 -4.1534 -4.1534 -3.9817 -3.9817 -3.5343 -3.5343 -2.8505 -2.8505 -2.7709 -2.7709 -2.7087 -2.7087 -2.6585 -2.6585 -2.0830 -2.0830 -2.0083 -2.0083 -1.9902 -1.9902 -1.8794 -1.8794 -1.0152 -1.0152 -0.6856 -0.6856 -0.4634 -0.4634 -0.2098 -0.2098 -0.1382 -0.1382 -0.0411 -0.0411 -0.0235 -0.0235 0.0763 0.0763 0.1188 0.1188 0.2220 0.2220 0.3467 0.3467 0.6283 0.6283 0.8110 0.8110 0.8711 0.8711 1.1227 1.1227 1.4410 1.4410 1.6300 1.6300 1.7210 1.7210 3.1466 3.1466 3.3852 3.3852 3.4807 3.4807 4.1165 4.1165 4.1370 4.1370 4.1952 4.1952 5.1344 5.1344 5.1665 5.1665 8.1842 8.1842 8.3116 8.3116 8.8447 8.8447 8.9665 8.9665 9.1119 9.1119 9.1848 9.1848 9.2827 9.2827 9.3278 9.3278 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 0.6852 0.6852 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 21841 PWs) bands (ev): -15.3597 -15.3597 -15.3428 -15.3428 -13.6239 -13.6239 -13.5291 -13.5291 -13.4668 -13.4668 -13.4331 -13.4331 -13.4152 -13.4152 -13.3972 -13.3972 -4.2218 -4.2218 -4.1589 -4.1589 -4.0429 -4.0429 -3.4818 -3.4818 -2.8555 -2.8555 -2.8135 -2.8135 -2.7736 -2.7736 -2.6613 -2.6613 -2.0864 -2.0864 -1.9718 -1.9718 -1.9278 -1.9278 -1.8914 -1.8914 -1.1518 -1.1518 -0.5757 -0.5757 -0.3876 -0.3876 -0.1620 -0.1620 -0.1270 -0.1270 -0.1171 -0.1171 0.0249 0.0249 0.0873 0.0873 0.1692 0.1692 0.3463 0.3463 0.3532 0.3532 0.6229 0.6229 0.8418 0.8418 1.0688 1.0688 1.0772 1.0772 1.2508 1.2508 1.5886 1.5886 1.6704 1.6704 3.2515 3.2515 3.2987 3.2987 3.4308 3.4308 4.0541 4.0541 4.1323 4.1323 4.1958 4.1958 5.1266 5.1266 5.1966 5.1966 8.1943 8.1943 8.2185 8.2185 8.8657 8.8657 8.8888 8.8888 8.9305 8.9305 9.0933 9.0933 9.2719 9.2719 9.3283 9.3283 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 0.7941 0.7941 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 21782 PWs) bands (ev): -15.3514 -15.3514 -15.3512 -15.3512 -13.6143 -13.6143 -13.5543 -13.5543 -13.4332 -13.4332 -13.4327 -13.4327 -13.4155 -13.4155 -13.4152 -13.4152 -4.2010 -4.2010 -4.1614 -4.1614 -3.9299 -3.9299 -3.6732 -3.6732 -2.8673 -2.8673 -2.8418 -2.8418 -2.7249 -2.7249 -2.6870 -2.6870 -1.9884 -1.9884 -1.9532 -1.9532 -1.9494 -1.9494 -1.9216 -1.9216 -1.0335 -1.0335 -0.7886 -0.7886 -0.1850 -0.1850 -0.1214 -0.1214 -0.1157 -0.1157 -0.0694 -0.0694 0.0578 0.0578 0.0869 0.0869 0.0993 0.0993 0.2066 0.2066 0.2211 0.2211 0.8789 0.8789 0.9719 0.9719 0.9931 0.9931 1.0833 1.0833 1.1001 1.1001 1.5537 1.5537 1.5726 1.5726 3.3432 3.3432 3.3689 3.3689 3.4855 3.4855 4.0222 4.0222 4.0507 4.0507 4.1096 4.1096 5.1933 5.1933 5.2015 5.2015 8.1845 8.1845 8.2016 8.2016 8.8747 8.8747 8.9913 8.9914 9.0219 9.0219 9.0705 9.0705 9.0848 9.0848 9.1016 9.1016 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 0.0278 0.0278 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 21843 PWs) bands (ev): -15.3559 -15.3559 -15.3442 -15.3442 -13.6163 -13.6163 -13.5314 -13.5314 -13.4581 -13.4581 -13.4478 -13.4478 -13.4276 -13.4276 -13.3903 -13.3903 -4.2041 -4.2041 -4.1534 -4.1534 -3.9817 -3.9817 -3.5343 -3.5343 -2.8505 -2.8505 -2.7709 -2.7709 -2.7087 -2.7087 -2.6585 -2.6585 -2.0830 -2.0830 -2.0083 -2.0083 -1.9902 -1.9902 -1.8794 -1.8794 -1.0152 -1.0152 -0.6856 -0.6856 -0.4634 -0.4634 -0.2098 -0.2098 -0.1382 -0.1382 -0.0411 -0.0411 -0.0235 -0.0235 0.0763 0.0763 0.1188 0.1188 0.2220 0.2220 0.3467 0.3467 0.6283 0.6283 0.8110 0.8110 0.8711 0.8711 1.1227 1.1227 1.4410 1.4410 1.6300 1.6300 1.7210 1.7210 3.1466 3.1466 3.3852 3.3852 3.4807 3.4807 4.1165 4.1165 4.1370 4.1370 4.1952 4.1952 5.1344 5.1344 5.1665 5.1665 8.1842 8.1842 8.3116 8.3116 8.8447 8.8447 8.9665 8.9665 9.1119 9.1119 9.1848 9.1848 9.2827 9.2827 9.3278 9.3278 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 0.6852 0.6852 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 21860 PWs) bands (ev): -15.3569 -15.3569 -15.3407 -15.3407 -13.6194 -13.6194 -13.4811 -13.4811 -13.4716 -13.4716 -13.4711 -13.4711 -13.4575 -13.4575 -13.3772 -13.3772 -4.1934 -4.1934 -4.1606 -4.1606 -4.0095 -4.0095 -3.4184 -3.4184 -2.8688 -2.8688 -2.6597 -2.6597 -2.6547 -2.6547 -2.5933 -2.5933 -2.1679 -2.1679 -2.1523 -2.1523 -2.0048 -2.0048 -1.8592 -1.8592 -0.9121 -0.9121 -0.7113 -0.7113 -0.6940 -0.6940 -0.2106 -0.2106 -0.1205 -0.1205 -0.0631 -0.0631 0.0095 0.0095 0.0271 0.0271 0.0395 0.0395 0.2567 0.2567 0.3031 0.3031 0.5932 0.5932 0.7126 0.7126 0.7147 0.7147 1.2862 1.2862 1.6050 1.6050 1.6200 1.6200 1.8846 1.8846 2.9258 2.9258 3.4134 3.4134 3.5050 3.5050 4.1980 4.1980 4.2076 4.2076 4.2675 4.2675 5.0712 5.0712 5.1346 5.1346 8.1873 8.1873 8.4523 8.4523 8.8261 8.8262 9.0609 9.0609 9.3993 9.3993 9.4055 9.4055 9.4157 9.4157 9.4184 9.4184 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 0.9956 0.9956 0.6823 0.6823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 21843 PWs) bands (ev): -15.3559 -15.3559 -15.3442 -15.3442 -13.6163 -13.6163 -13.5314 -13.5314 -13.4581 -13.4581 -13.4478 -13.4478 -13.4276 -13.4276 -13.3903 -13.3903 -4.2041 -4.2041 -4.1534 -4.1534 -3.9817 -3.9817 -3.5343 -3.5343 -2.8505 -2.8505 -2.7709 -2.7709 -2.7087 -2.7087 -2.6585 -2.6585 -2.0830 -2.0830 -2.0083 -2.0083 -1.9902 -1.9902 -1.8794 -1.8794 -1.0152 -1.0152 -0.6856 -0.6856 -0.4634 -0.4634 -0.2098 -0.2098 -0.1382 -0.1382 -0.0411 -0.0411 -0.0235 -0.0235 0.0763 0.0763 0.1188 0.1188 0.2220 0.2220 0.3467 0.3467 0.6283 0.6283 0.8110 0.8110 0.8711 0.8711 1.1227 1.1227 1.4410 1.4410 1.6300 1.6300 1.7210 1.7210 3.1466 3.1466 3.3852 3.3852 3.4807 3.4807 4.1165 4.1165 4.1370 4.1370 4.1952 4.1952 5.1344 5.1344 5.1665 5.1665 8.1842 8.1842 8.3116 8.3116 8.8447 8.8447 8.9665 8.9665 9.1119 9.1119 9.1848 9.1848 9.2827 9.2827 9.3278 9.3278 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 0.6852 0.6852 0.1703 0.1703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 21841 PWs) bands (ev): -15.3597 -15.3597 -15.3428 -15.3428 -13.6239 -13.6239 -13.5291 -13.5291 -13.4668 -13.4668 -13.4331 -13.4331 -13.4152 -13.4152 -13.3972 -13.3972 -4.2218 -4.2218 -4.1589 -4.1589 -4.0429 -4.0429 -3.4818 -3.4818 -2.8555 -2.8555 -2.8135 -2.8135 -2.7736 -2.7736 -2.6613 -2.6613 -2.0864 -2.0864 -1.9718 -1.9718 -1.9278 -1.9278 -1.8914 -1.8914 -1.1518 -1.1518 -0.5757 -0.5757 -0.3876 -0.3876 -0.1620 -0.1620 -0.1270 -0.1270 -0.1171 -0.1171 0.0249 0.0249 0.0873 0.0873 0.1692 0.1692 0.3463 0.3463 0.3532 0.3532 0.6229 0.6229 0.8418 0.8418 1.0688 1.0688 1.0772 1.0772 1.2508 1.2508 1.5886 1.5886 1.6704 1.6704 3.2515 3.2515 3.2987 3.2987 3.4308 3.4308 4.0541 4.0541 4.1323 4.1323 4.1958 4.1958 5.1266 5.1266 5.1966 5.1966 8.1943 8.1943 8.2185 8.2185 8.8657 8.8657 8.8888 8.8888 8.9305 8.9305 9.0933 9.0933 9.2719 9.2719 9.3283 9.3283 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 0.7941 0.7941 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 21900 PWs) bands (ev): -15.3489 -15.3489 -15.3489 -15.3489 -13.6040 -13.6040 -13.5363 -13.5363 -13.4646 -13.4646 -13.4643 -13.4643 -13.4082 -13.4082 -13.4006 -13.4006 -4.1969 -4.1969 -4.1404 -4.1404 -3.8838 -3.8838 -3.6179 -3.6179 -2.8001 -2.8001 -2.7585 -2.7585 -2.6716 -2.6716 -2.6564 -2.6564 -2.0889 -2.0889 -2.0874 -2.0874 -1.9355 -1.9355 -1.9139 -1.9139 -0.8108 -0.8108 -0.6907 -0.6907 -0.6855 -0.6855 -0.3049 -0.3049 -0.0982 -0.0982 -0.0288 -0.0288 -0.0243 -0.0243 -0.0158 -0.0158 0.0745 0.0745 0.2457 0.2457 0.3968 0.3968 0.4009 0.4009 0.8656 0.8656 0.9568 0.9568 0.9572 0.9572 1.4332 1.4332 1.7733 1.7733 1.7816 1.7816 3.2556 3.2556 3.3061 3.3061 3.4786 3.4786 4.1397 4.1397 4.1538 4.1538 4.2361 4.2361 5.1185 5.1185 5.1555 5.1555 8.2445 8.2445 8.3313 8.3313 8.9012 8.9012 8.9098 8.9098 9.3934 9.3934 9.3971 9.3971 9.3999 9.3999 9.4572 9.4573 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 0.8750 0.8750 0.3153 0.3153 0.0000 0.0000 0.0000 0.0000 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 5.1450 ev ! total energy = -437.97731596 Ry Harris-Foulkes estimate = -437.97731596 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.41777538 Ry hartree contribution = 148.76483398 Ry xc contribution = -146.62021991 Ry ewald contribution = -246.70246911 Ry smearing contrib. (-TS) = -0.00168553 Ry convergence has been achieved in 15 iterations Writing output data file Cs2FeNixCNx6.save init_run : 5.46s CPU 5.64s WALL ( 1 calls) electrons : 158.62s CPU 160.01s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.32s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 131.99s CPU 133.13s WALL ( 15 calls) sum_band : 22.21s CPU 22.41s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.16s WALL ( 16 calls) newd : 4.19s CPU 4.23s WALL ( 16 calls) mix_rho : 0.15s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.46s WALL ( 403 calls) cegterg : 125.49s CPU 126.46s WALL ( 195 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.88s WALL ( 195 calls) addusdens : 1.14s CPU 1.15s WALL ( 15 calls) Called by *egterg: h_psi : 98.25s CPU 99.15s WALL ( 768 calls) s_psi : 4.56s CPU 4.61s WALL ( 768 calls) g_psi : 0.12s CPU 0.12s WALL ( 560 calls) cdiaghg : 14.42s CPU 14.48s WALL ( 755 calls) cegterg:over : 4.02s CPU 4.01s WALL ( 560 calls) cegterg:upda : 3.33s CPU 3.36s WALL ( 560 calls) cegterg:last : 1.37s CPU 1.40s WALL ( 195 calls) cdiaghg:chol : 0.60s CPU 0.66s WALL ( 755 calls) cdiaghg:inve : 0.48s CPU 0.45s WALL ( 755 calls) cdiaghg:para : 0.89s CPU 0.92s WALL ( 1510 calls) Called by h_psi: h_psi:vloc : 85.88s CPU 86.71s WALL ( 768 calls) h_psi:vnl : 12.18s CPU 12.24s WALL ( 768 calls) add_vuspsi : 6.51s CPU 6.47s WALL ( 768 calls) General routines calbec : 7.90s CPU 7.98s WALL ( 963 calls) fft : 0.43s CPU 0.40s WALL ( 480 calls) ffts : 0.08s CPU 0.10s WALL ( 124 calls) fftw : 98.26s CPU 99.24s WALL ( 253996 calls) interpolate : 0.21s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 46.13s CPU 46.87s WALL ( 254600 calls) PWSCF : 2m51.46s CPU 3m 0.62s WALL This run was terminated on: 4:30:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=