Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:33 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 81 50 14 2833 1386 206 Max 82 51 15 2837 1400 209 Sum 2917 1813 511 102077 50213 7479 bravais-lattice index = 14 lattice parameter (alat) = 11.4914 a.u. unit-cell volume = 1051.4455 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.491424 celldm(2)= 1.000000 celldm(3)= 0.800082 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 0.800082 ) 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 1.249872 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 H 1.00 1.00790 H( 1.00) Sn 14.00 118.71000 Sn( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2499743), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4999486), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2499743), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4999486), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2499743), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4999486), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2499743), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4999486), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2499743), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4999486), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2499743), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4999486), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2499743), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4999486), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 102077 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 50213 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 352, 88) NL pseudopotentials 0.44 Mb ( 176, 162) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2835) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 352, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.44 Mb ( 162, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 73.99882, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 9.2 secs total energy = -504.70798911 Ry Harris-Foulkes estimate = -505.98117119 Ry estimated scf accuracy < 1.84363777 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.1 total cpu time spent up to now is 14.5 secs total energy = -505.13876974 Ry Harris-Foulkes estimate = -505.88511946 Ry estimated scf accuracy < 1.48931709 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -505.45136259 Ry Harris-Foulkes estimate = -505.45746276 Ry estimated scf accuracy < 0.01746885 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 5.1 total cpu time spent up to now is 26.6 secs total energy = -505.45476716 Ry Harris-Foulkes estimate = -505.45821524 Ry estimated scf accuracy < 0.00738391 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 2.5 total cpu time spent up to now is 31.6 secs total energy = -505.45639764 Ry Harris-Foulkes estimate = -505.45647452 Ry estimated scf accuracy < 0.00019562 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 37.1 secs total energy = -505.45644793 Ry Harris-Foulkes estimate = -505.45644606 Ry estimated scf accuracy < 0.00000616 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.5 total cpu time spent up to now is 42.4 secs total energy = -505.45644918 Ry Harris-Foulkes estimate = -505.45644905 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.1 total cpu time spent up to now is 47.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6279 PWs) bands (ev): -20.9857 -20.9857 -20.9762 -20.9762 -20.6833 -20.6833 -20.0552 -20.0552 -20.0387 -20.0387 -19.9664 -19.9664 -18.5415 -18.5415 -18.5013 -18.5013 -17.8174 -17.8174 -17.7249 -17.7249 -17.6733 -17.6733 -16.9117 -16.9117 -16.8890 -16.8890 -8.7142 -8.7142 -8.6474 -8.6474 -5.4382 -5.4382 -3.4208 -3.4208 -3.4167 -3.4167 -3.3958 -3.3958 -3.3296 -3.3296 -3.1543 -3.1543 -2.5545 -2.5545 -2.5230 -2.5230 -1.7800 -1.7800 -1.2383 -1.2383 -1.2211 -1.2211 -0.9241 -0.9241 -0.9174 -0.9174 -0.7990 -0.7990 -0.7122 -0.7122 -0.7104 -0.7104 -0.6001 -0.6001 -0.5525 -0.5525 -0.5433 -0.5433 -0.2406 -0.2406 -0.2192 -0.2192 -0.1815 -0.1815 4.6317 4.6317 6.5083 6.5083 8.4566 8.4566 10.3907 10.3907 10.5213 10.5213 10.8708 10.8708 10.8756 10.8756 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 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 0.2500 ( 6261 PWs) bands (ev): -20.9926 -20.9926 -20.9834 -20.9834 -20.6510 -20.6510 -20.0442 -20.0442 -20.0264 -20.0264 -19.9997 -19.9997 -18.5407 -18.5407 -18.5028 -18.5028 -17.8168 -17.8168 -17.7233 -17.7233 -17.6760 -17.6760 -16.9158 -16.9158 -16.8941 -16.8941 -8.7204 -8.7204 -8.6886 -8.6886 -5.4044 -5.4044 -3.7701 -3.7701 -3.7322 -3.7322 -3.1438 -3.1438 -3.0756 -3.0756 -3.0651 -3.0651 -2.5006 -2.5006 -2.4610 -2.4610 -1.6571 -1.6571 -1.1891 -1.1891 -1.1752 -1.1752 -0.8728 -0.8728 -0.8599 -0.8599 -0.8059 -0.8059 -0.8012 -0.8012 -0.7670 -0.7670 -0.7542 -0.7542 -0.5631 -0.5631 -0.5462 -0.5462 -0.2534 -0.2534 -0.2268 -0.2268 -0.2144 -0.2144 5.0677 5.0677 6.6891 6.6891 8.4497 8.4497 9.9699 9.9699 10.0702 10.0702 10.4930 10.4931 10.9340 10.9362 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 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 0.4999 ( 6254 PWs) bands (ev): -21.0036 -21.0036 -20.9948 -20.9948 -20.5897 -20.5897 -20.0694 -20.0694 -20.0201 -20.0201 -20.0068 -20.0068 -18.5395 -18.5395 -18.5053 -18.5053 -17.8158 -17.8158 -17.7178 -17.7178 -17.6830 -17.6830 -16.9226 -16.9226 -16.9025 -16.9025 -8.7656 -8.7656 -8.7185 -8.7185 -5.3504 -5.3504 -3.9614 -3.9614 -3.9200 -3.9200 -3.1148 -3.1148 -3.1126 -3.1126 -3.0885 -3.0885 -2.1300 -2.1300 -2.0806 -2.0806 -1.4259 -1.4259 -1.3295 -1.3295 -1.3127 -1.3127 -1.1088 -1.1088 -0.8791 -0.8791 -0.8609 -0.8609 -0.7081 -0.7081 -0.6905 -0.6905 -0.6800 -0.6800 -0.6020 -0.6020 -0.5868 -0.5868 -0.3003 -0.3003 -0.2702 -0.2702 -0.2554 -0.2554 5.9232 5.9232 7.2284 7.2284 8.2647 8.2647 9.2599 9.2599 9.8493 9.8494 9.9334 9.9334 10.3435 10.3559 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 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 0.2309-0.0000 ( 6302 PWs) bands (ev): -20.9918 -20.9918 -20.9784 -20.9784 -20.6605 -20.6605 -20.0762 -20.0762 -20.0459 -20.0459 -19.9492 -19.9492 -18.5430 -18.5430 -18.5026 -18.5026 -17.8175 -17.8175 -17.7184 -17.7184 -17.6948 -17.6948 -16.9068 -16.9068 -16.8830 -16.8830 -8.7095 -8.7095 -8.6529 -8.6529 -5.4436 -5.4436 -3.5691 -3.5691 -3.5173 -3.5173 -3.2410 -3.2410 -3.1440 -3.1440 -2.8739 -2.8739 -2.5859 -2.5859 -2.5286 -2.5286 -1.7288 -1.7288 -1.2535 -1.2535 -1.2289 -1.2289 -0.9863 -0.9863 -0.9252 -0.9252 -0.8973 -0.8973 -0.8326 -0.8326 -0.7348 -0.7348 -0.7338 -0.7338 -0.5764 -0.5764 -0.5441 -0.5441 -0.3063 -0.3063 -0.2519 -0.2519 -0.2181 -0.2181 4.9936 4.9936 6.5980 6.5980 8.0538 8.0538 10.5026 10.5026 10.6293 10.6293 10.9259 10.9259 10.9691 10.9692 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 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 0.2500 ( 6269 PWs) bands (ev): -20.9996 -20.9996 -20.9856 -20.9856 -20.6308 -20.6308 -20.0620 -20.0620 -20.0338 -20.0338 -19.9793 -19.9793 -18.5422 -18.5422 -18.5044 -18.5044 -17.8169 -17.8169 -17.7208 -17.7208 -17.6977 -17.6977 -16.9109 -16.9109 -16.8874 -16.8874 -8.7163 -8.7163 -8.6891 -8.6891 -5.4114 -5.4114 -3.8135 -3.8135 -3.5158 -3.5158 -3.3212 -3.3212 -2.9518 -2.9518 -2.9190 -2.9190 -2.4940 -2.4940 -2.4296 -2.4296 -1.6141 -1.6141 -1.3353 -1.3353 -1.1130 -1.1130 -0.9577 -0.9577 -0.9393 -0.9393 -0.8932 -0.8932 -0.8540 -0.8540 -0.7809 -0.7809 -0.7581 -0.7581 -0.5930 -0.5930 -0.5633 -0.5633 -0.3028 -0.3028 -0.2600 -0.2600 -0.2332 -0.2332 5.3758 5.3758 6.7803 6.7803 8.0905 8.0905 10.1683 10.1683 10.2716 10.2716 10.4232 10.4233 10.9089 10.9090 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 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 0.4999 ( 6253 PWs) bands (ev): -21.0116 -21.0116 -20.9974 -20.9974 -20.5750 -20.5750 -20.0527 -20.0527 -20.0260 -20.0260 -20.0111 -20.0111 -18.5409 -18.5409 -18.5075 -18.5075 -17.8162 -17.8162 -17.7339 -17.7339 -17.6922 -17.6922 -16.9181 -16.9181 -16.8944 -16.8944 -8.7563 -8.7563 -8.7174 -8.7174 -5.3628 -5.3628 -3.9060 -3.9060 -3.7127 -3.7127 -3.3078 -3.3078 -3.1308 -3.1308 -2.8979 -2.8979 -2.2488 -2.2488 -2.0429 -2.0429 -1.5314 -1.5314 -1.3177 -1.3177 -1.2538 -1.2538 -1.1082 -1.1082 -0.9438 -0.9438 -0.9115 -0.9115 -0.7627 -0.7627 -0.7249 -0.7249 -0.6858 -0.6858 -0.6044 -0.6044 -0.5826 -0.5826 -0.3336 -0.3336 -0.3078 -0.3078 -0.2617 -0.2617 6.1182 6.1182 7.3387 7.3387 8.1077 8.1077 9.3872 9.3872 9.7685 9.7685 10.0751 10.0751 10.2960 10.2961 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 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 ( 6266 PWs) bands (ev): -21.0049 -21.0049 -20.9785 -20.9785 -20.6178 -20.6178 -20.1247 -20.1247 -20.0493 -20.0493 -19.9206 -19.9206 -18.5458 -18.5458 -18.5044 -18.5044 -17.8183 -17.8183 -17.7360 -17.7360 -17.6990 -17.6990 -16.9025 -16.9025 -16.8713 -16.8713 -8.6977 -8.6977 -8.6659 -8.6659 -5.4586 -5.4586 -3.6494 -3.6494 -3.4215 -3.4215 -3.1501 -3.1501 -2.9177 -2.9177 -2.7508 -2.7508 -2.5572 -2.5572 -2.3258 -2.3258 -1.6578 -1.6578 -1.3471 -1.3471 -1.2520 -1.2520 -1.2018 -1.2018 -1.1640 -1.1640 -1.0101 -1.0101 -0.9084 -0.9084 -0.8367 -0.8367 -0.7914 -0.7914 -0.5674 -0.5674 -0.5259 -0.5259 -0.4338 -0.4338 -0.3114 -0.3114 -0.2583 -0.2583 5.8211 5.8211 6.5749 6.5749 7.4126 7.4126 10.5286 10.5286 10.6103 10.6103 10.9907 10.9907 11.2649 11.2649 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 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 0.2500 ( 6287 PWs) bands (ev): -21.0137 -21.0137 -20.9860 -20.9860 -20.5936 -20.5936 -20.1042 -20.1042 -20.0366 -20.0366 -19.9466 -19.9466 -18.5450 -18.5450 -18.5068 -18.5068 -17.8173 -17.8173 -17.7448 -17.7448 -17.7030 -17.7030 -16.9073 -16.9073 -16.8736 -16.8736 -8.7077 -8.7077 -8.6918 -8.6918 -5.4266 -5.4266 -3.7345 -3.7345 -3.4269 -3.4269 -3.1740 -3.1740 -3.0260 -3.0260 -2.7060 -2.7060 -2.5071 -2.5071 -2.3256 -2.3256 -1.5173 -1.5173 -1.4678 -1.4678 -1.2177 -1.2177 -1.1792 -1.1792 -1.1010 -1.1010 -0.9980 -0.9980 -0.8552 -0.8552 -0.8244 -0.8244 -0.7794 -0.7794 -0.5868 -0.5868 -0.5633 -0.5633 -0.4003 -0.4003 -0.3055 -0.3055 -0.2643 -0.2643 6.0978 6.0978 6.7667 6.7667 7.5299 7.5299 10.3132 10.3132 10.4545 10.4545 10.7422 10.7422 10.8037 10.8037 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 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 0.4999 ( 6273 PWs) bands (ev): -21.0272 -21.0272 -20.9981 -20.9981 -20.5484 -20.5484 -20.0738 -20.0738 -20.0167 -20.0167 -19.9917 -19.9917 -18.5438 -18.5438 -18.5109 -18.5109 -17.8175 -17.8175 -17.7650 -17.7650 -17.7007 -17.7007 -16.9158 -16.9158 -16.8773 -16.8773 -8.7386 -8.7386 -8.7183 -8.7183 -5.3777 -5.3777 -3.7254 -3.7254 -3.4571 -3.4571 -3.2829 -3.2829 -3.2514 -3.2514 -2.6748 -2.6748 -2.5891 -2.5891 -2.0478 -2.0478 -1.5873 -1.5873 -1.2306 -1.2306 -1.2180 -1.2180 -1.1887 -1.1887 -1.0700 -1.0700 -1.0404 -1.0404 -0.8021 -0.8021 -0.7759 -0.7759 -0.6950 -0.6950 -0.6117 -0.6117 -0.5617 -0.5617 -0.4015 -0.4015 -0.3672 -0.3672 -0.2540 -0.2540 6.5225 6.5225 7.4771 7.4771 7.7945 7.7945 9.7007 9.7007 9.8001 9.8001 10.0384 10.0384 10.3702 10.3702 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 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 ( 6269 PWs) bands (ev): -20.9994 -20.9994 -20.9817 -20.9817 -20.6272 -20.6272 -20.1035 -20.1035 -20.0589 -20.0589 -19.9265 -19.9265 -18.5450 -18.5450 -18.5042 -18.5042 -17.8179 -17.8179 -17.7198 -17.7198 -17.7116 -17.7116 -16.9010 -16.9010 -16.8756 -16.8756 -8.7005 -8.7005 -8.6629 -8.6629 -5.4570 -5.4570 -3.5684 -3.5684 -3.4857 -3.4857 -3.2561 -3.2561 -2.8931 -2.8931 -2.7193 -2.7193 -2.5594 -2.5594 -2.4629 -2.4629 -1.6613 -1.6613 -1.2715 -1.2715 -1.2434 -1.2434 -1.1794 -1.1794 -1.1390 -1.1390 -0.9262 -0.9262 -0.9065 -0.9065 -0.8500 -0.8500 -0.7515 -0.7515 -0.5871 -0.5871 -0.5463 -0.5463 -0.3947 -0.3947 -0.2996 -0.2996 -0.2697 -0.2697 5.5870 5.5870 6.6825 6.6825 7.5041 7.5041 10.4783 10.4783 10.7213 10.7213 11.0211 11.0211 11.0473 11.0473 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 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 0.2500 ( 6276 PWs) bands (ev): -21.0078 -21.0078 -20.9895 -20.9895 -20.6012 -20.6012 -20.0852 -20.0852 -20.0452 -20.0452 -19.9541 -19.9541 -18.5441 -18.5441 -18.5065 -18.5065 -17.8172 -17.8172 -17.7358 -17.7358 -17.7062 -17.7062 -16.9054 -16.9054 -16.8788 -16.8788 -8.7094 -8.7094 -8.6912 -8.6912 -5.4275 -5.4275 -3.6619 -3.6619 -3.4388 -3.4388 -3.3250 -3.3250 -3.0382 -3.0382 -2.7636 -2.7636 -2.4797 -2.4797 -2.2914 -2.2914 -1.5561 -1.5561 -1.4033 -1.4033 -1.2282 -1.2282 -1.1561 -1.1561 -1.0810 -1.0810 -0.8866 -0.8866 -0.8672 -0.8672 -0.8139 -0.8139 -0.7814 -0.7814 -0.6177 -0.6177 -0.5586 -0.5586 -0.3728 -0.3728 -0.3162 -0.3162 -0.2600 -0.2600 5.8803 5.8803 6.8984 6.8984 7.5883 7.5883 10.2234 10.2234 10.3995 10.3995 10.6564 10.6564 10.7192 10.7192 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 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 0.4999 ( 6265 PWs) bands (ev): -21.0208 -21.0208 -21.0017 -21.0017 -20.5538 -20.5538 -20.0565 -20.0565 -20.0276 -20.0276 -19.9991 -19.9991 -18.5428 -18.5428 -18.5105 -18.5105 -17.8169 -17.8169 -17.7544 -17.7544 -17.7044 -17.7044 -16.9125 -16.9125 -16.8839 -16.8839 -8.7424 -8.7424 -8.7176 -8.7176 -5.3767 -5.3767 -3.7380 -3.7380 -3.4545 -3.4545 -3.3960 -3.3960 -3.2324 -3.2324 -2.7658 -2.7658 -2.3396 -2.3396 -2.1753 -2.1753 -1.5575 -1.5575 -1.3125 -1.3125 -1.2012 -1.2012 -1.1127 -1.1127 -1.0512 -1.0512 -0.9377 -0.9377 -0.8215 -0.8215 -0.7672 -0.7672 -0.7321 -0.7321 -0.6433 -0.6433 -0.5423 -0.5423 -0.4085 -0.4085 -0.3209 -0.3209 -0.2727 -0.2727 6.4284 6.4284 7.4817 7.4817 7.8404 7.8404 9.6249 9.6249 9.8053 9.8053 10.0086 10.0087 10.3526 10.3526 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 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 ( 6289 PWs) bands (ev): -21.0028 -21.0028 -20.9851 -20.9851 -20.6044 -20.6044 -20.1188 -20.1188 -20.0703 -20.0703 -19.9132 -19.9132 -18.5461 -18.5461 -18.5053 -18.5053 -17.8183 -17.8183 -17.7330 -17.7330 -17.7087 -17.7087 -16.8967 -16.8967 -16.8724 -16.8724 -8.6896 -8.6896 -8.6744 -8.6744 -5.4693 -5.4693 -3.5535 -3.5535 -3.3830 -3.3830 -3.2285 -3.2285 -2.8977 -2.8977 -2.7316 -2.7316 -2.5718 -2.5718 -2.1429 -2.1429 -1.6461 -1.6461 -1.4636 -1.4636 -1.2910 -1.2910 -1.2372 -1.2372 -1.2139 -1.2139 -0.9776 -0.9776 -0.9377 -0.9377 -0.8645 -0.8645 -0.7605 -0.7605 -0.6100 -0.6100 -0.5568 -0.5568 -0.4237 -0.4237 -0.3488 -0.3488 -0.3002 -0.3002 6.3541 6.3541 6.4571 6.4571 7.0577 7.0577 10.5576 10.5577 10.6253 10.6253 10.9274 10.9274 11.1674 11.1674 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 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 0.2500 ( 6295 PWs) bands (ev): -21.0115 -21.0115 -20.9932 -20.9932 -20.5815 -20.5815 -20.0983 -20.0983 -20.0545 -20.0545 -19.9391 -19.9391 -18.5453 -18.5453 -18.5079 -18.5079 -17.8176 -17.8176 -17.7438 -17.7438 -17.7125 -17.7125 -16.9009 -16.9009 -16.8749 -16.8749 -8.7026 -8.7026 -8.6951 -8.6951 -5.4375 -5.4375 -3.5677 -3.5677 -3.3980 -3.3980 -3.3381 -3.3381 -2.8876 -2.8876 -2.8156 -2.8156 -2.4922 -2.4922 -2.2169 -2.2169 -1.5357 -1.5357 -1.4302 -1.4302 -1.3381 -1.3381 -1.2376 -1.2376 -1.1478 -1.1478 -0.9137 -0.9137 -0.8549 -0.8549 -0.8225 -0.8225 -0.8046 -0.8046 -0.6488 -0.6488 -0.5692 -0.5692 -0.3898 -0.3898 -0.3434 -0.3434 -0.2980 -0.2980 6.4955 6.4955 6.7719 6.7719 7.1797 7.1797 10.3461 10.3461 10.4414 10.4414 10.5949 10.5949 10.9939 10.9939 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 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 0.4999 ( 6288 PWs) bands (ev): -21.0248 -21.0248 -21.0059 -21.0059 -20.5400 -20.5400 -20.0663 -20.0663 -20.0294 -20.0294 -19.9841 -19.9841 -18.5440 -18.5440 -18.5125 -18.5125 -17.8175 -17.8175 -17.7601 -17.7601 -17.7192 -17.7192 -16.9075 -16.9075 -16.8786 -16.8786 -8.7304 -8.7304 -8.7212 -8.7212 -5.3816 -5.3816 -3.5805 -3.5805 -3.5147 -3.5147 -3.4069 -3.4069 -2.9677 -2.9677 -2.7451 -2.7451 -2.5397 -2.5397 -2.3090 -2.3090 -1.5030 -1.5030 -1.3396 -1.3396 -1.1504 -1.1504 -1.1225 -1.1225 -1.0598 -1.0598 -1.0169 -1.0169 -0.8404 -0.8404 -0.8162 -0.8162 -0.7669 -0.7669 -0.6303 -0.6303 -0.5666 -0.5666 -0.3928 -0.3928 -0.3614 -0.3614 -0.2818 -0.2818 6.7011 6.7011 7.5324 7.5324 7.6285 7.6285 9.8018 9.8018 9.8973 9.8973 9.9739 9.9739 10.3535 10.3535 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 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 0.2309-0.2500 ( 6269 PWs) bands (ev): -20.9994 -20.9994 -20.9861 -20.9861 -20.6303 -20.6303 -20.0619 -20.0619 -20.0327 -20.0327 -19.9809 -19.9809 -18.5421 -18.5421 -18.5044 -18.5044 -17.8169 -17.8169 -17.7290 -17.7290 -17.6888 -17.6888 -16.9114 -16.9114 -16.8874 -16.8874 -8.7162 -8.7162 -8.6892 -8.6892 -5.4157 -5.4157 -3.7175 -3.7175 -3.5534 -3.5534 -3.2988 -3.2988 -3.1992 -3.1992 -2.8123 -2.8123 -2.4449 -2.4449 -2.4026 -2.4026 -1.6213 -1.6213 -1.2650 -1.2650 -1.1645 -1.1645 -1.0353 -1.0353 -0.9547 -0.9547 -0.8415 -0.8415 -0.8237 -0.8237 -0.7959 -0.7959 -0.7561 -0.7561 -0.6061 -0.6061 -0.5350 -0.5350 -0.3084 -0.3084 -0.2855 -0.2855 -0.2170 -0.2170 5.3686 5.3686 6.8000 6.8000 8.0944 8.0944 10.0540 10.0540 10.2493 10.2493 10.4497 10.4497 10.8769 10.8770 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 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 0.2309-0.4999 ( 6253 PWs) bands (ev): -21.0114 -21.0114 -20.9977 -20.9977 -20.5747 -20.5747 -20.0498 -20.0498 -20.0292 -20.0292 -20.0111 -20.0111 -18.5409 -18.5409 -18.5075 -18.5075 -17.8162 -17.8162 -17.7379 -17.7379 -17.6877 -17.6877 -16.9185 -16.9185 -16.8944 -16.8944 -8.7562 -8.7562 -8.7175 -8.7175 -5.3657 -5.3657 -3.8278 -3.8278 -3.7766 -3.7766 -3.2638 -3.2638 -3.2134 -3.2134 -2.8971 -2.8971 -2.1623 -2.1623 -2.1121 -2.1121 -1.5208 -1.5208 -1.2868 -1.2868 -1.2649 -1.2649 -1.1434 -1.1434 -0.9284 -0.9284 -0.8790 -0.8790 -0.7607 -0.7607 -0.7521 -0.7521 -0.6830 -0.6830 -0.6442 -0.6442 -0.5476 -0.5476 -0.3483 -0.3483 -0.3125 -0.3125 -0.2491 -0.2491 6.1166 6.1166 7.3474 7.3474 8.0982 8.0982 9.3881 9.3881 9.8071 9.8071 10.0325 10.0325 10.2158 10.2158 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 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 0.4619-0.2500 ( 6287 PWs) bands (ev): -21.0137 -21.0137 -20.9864 -20.9864 -20.5928 -20.5928 -20.1041 -20.1041 -20.0359 -20.0359 -19.9481 -19.9481 -18.5449 -18.5449 -18.5069 -18.5069 -17.8172 -17.8172 -17.7525 -17.7525 -17.6943 -17.6943 -16.9079 -16.9079 -16.8740 -16.8740 -8.7073 -8.7073 -8.6922 -8.6922 -5.4330 -5.4330 -3.5551 -3.5551 -3.4178 -3.4178 -3.2667 -3.2667 -3.2281 -3.2281 -2.8207 -2.8207 -2.3191 -2.3191 -2.2159 -2.2159 -1.5931 -1.5931 -1.3510 -1.3510 -1.2792 -1.2792 -1.2433 -1.2433 -1.1541 -1.1541 -0.9298 -0.9298 -0.8883 -0.8883 -0.8063 -0.8063 -0.7613 -0.7613 -0.6010 -0.6010 -0.5323 -0.5323 -0.3987 -0.3987 -0.3470 -0.3470 -0.2456 -0.2456 6.0497 6.0497 6.8801 6.8801 7.4799 7.4799 10.2379 10.2379 10.3552 10.3552 10.6676 10.6676 10.7519 10.7519 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 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 0.4619-0.4999 ( 6273 PWs) bands (ev): -21.0271 -21.0271 -20.9983 -20.9983 -20.5480 -20.5480 -20.0726 -20.0726 -20.0163 -20.0163 -19.9935 -19.9935 -18.5438 -18.5438 -18.5110 -18.5110 -17.8176 -17.8176 -17.7688 -17.7688 -17.6961 -17.6961 -16.9161 -16.9161 -16.8776 -16.8776 -8.7384 -8.7384 -8.7184 -8.7184 -5.3819 -5.3819 -3.6008 -3.6008 -3.4150 -3.4150 -3.4030 -3.4030 -3.3349 -3.3349 -2.7975 -2.7975 -2.3708 -2.3708 -2.1045 -2.1045 -1.5721 -1.5721 -1.2646 -1.2646 -1.2369 -1.2369 -1.1816 -1.1816 -1.0687 -1.0687 -0.9686 -0.9686 -0.7962 -0.7962 -0.7806 -0.7806 -0.7196 -0.7196 -0.6541 -0.6541 -0.5175 -0.5175 -0.4144 -0.4144 -0.3885 -0.3885 -0.2385 -0.2385 6.5177 6.5177 7.5209 7.5209 7.7516 7.7516 9.7115 9.7115 9.8975 9.8975 9.9526 9.9526 10.2104 10.2104 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 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 3.2055 ev ! total energy = -505.45644921 Ry Harris-Foulkes estimate = -505.45644922 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.07366730 Ry hartree contribution = 192.36038894 Ry xc contribution = -123.17149356 Ry ewald contribution = -266.57167729 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SnH8xNF3x2.save init_run : 1.93s CPU 2.03s WALL ( 1 calls) electrons : 42.64s CPU 43.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 36.33s CPU 36.85s WALL ( 8 calls) sum_band : 5.75s CPU 5.82s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.47s CPU 0.50s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 323 calls) cegterg : 35.60s CPU 35.97s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.36s WALL ( 152 calls) addusdens : 0.40s CPU 0.41s WALL ( 8 calls) Called by *egterg: h_psi : 25.18s CPU 25.47s WALL ( 587 calls) s_psi : 1.02s CPU 1.00s WALL ( 587 calls) g_psi : 0.06s CPU 0.05s WALL ( 416 calls) cdiaghg : 6.82s CPU 6.92s WALL ( 568 calls) cegterg:over : 1.39s CPU 1.41s WALL ( 416 calls) cegterg:upda : 0.97s CPU 0.97s WALL ( 416 calls) cegterg:last : 0.41s CPU 0.41s WALL ( 152 calls) cdiaghg:chol : 0.44s CPU 0.41s WALL ( 568 calls) cdiaghg:inve : 0.22s CPU 0.28s WALL ( 568 calls) cdiaghg:para : 0.51s CPU 0.52s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 22.70s CPU 22.90s WALL ( 587 calls) h_psi:vnl : 2.40s CPU 2.47s WALL ( 587 calls) add_vuspsi : 1.14s CPU 1.13s WALL ( 587 calls) General routines calbec : 1.73s CPU 1.81s WALL ( 739 calls) fft : 0.13s CPU 0.11s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 25.05s CPU 25.30s WALL ( 176348 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 7.88s CPU 7.90s WALL ( 176679 calls) PWSCF : 47.92s CPU 51.10s WALL This run was terminated on: 18: 0:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=