Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2: 5 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 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 73 45 12 2533 1234 184 Max 74 46 13 2538 1252 189 Sum 2647 1651 463 91245 44771 6687 bravais-lattice index = 14 lattice parameter (alat) = 10.9302 a.u. unit-cell volume = 937.6978 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 10.930175 celldm(2)= 1.000000 celldm(3)= 0.829184 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 0.829184 ) 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 1.206005 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Si 4.00 28.08550 Si( 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 0.2412010), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4824020), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2412010), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4824020), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2412010), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4824020), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2412010), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4824020), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2412010), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4824020), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2412010), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4824020), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2412010), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4824020), 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: 91245 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 44771 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 324, 68) NL pseudopotentials 0.36 Mb ( 162, 146) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2536) G-vector shells 0.01 Mb ( 1136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 324, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.30 Mb ( 146, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99944, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 40.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 6.5 secs total energy = -342.61589821 Ry Harris-Foulkes estimate = -344.23786240 Ry estimated scf accuracy < 1.99848789 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.6 secs total energy = -341.56448628 Ry Harris-Foulkes estimate = -348.33717798 Ry estimated scf accuracy < 27.21441423 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.7 total cpu time spent up to now is 14.7 secs total energy = -343.72388358 Ry Harris-Foulkes estimate = -343.86437879 Ry estimated scf accuracy < 0.86206522 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.1 total cpu time spent up to now is 17.3 secs total energy = -343.68730249 Ry Harris-Foulkes estimate = -343.74488971 Ry estimated scf accuracy < 0.54140721 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -343.61584046 Ry Harris-Foulkes estimate = -343.69804569 Ry estimated scf accuracy < 0.32191429 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 1.1 total cpu time spent up to now is 22.6 secs total energy = -343.53211299 Ry Harris-Foulkes estimate = -343.70219917 Ry estimated scf accuracy < 3.08776892 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.2 secs total energy = -343.66174804 Ry Harris-Foulkes estimate = -343.66835367 Ry estimated scf accuracy < 0.08581596 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 27.8 secs total energy = -343.66086079 Ry Harris-Foulkes estimate = -343.66313746 Ry estimated scf accuracy < 0.02417162 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 1.3 total cpu time spent up to now is 30.5 secs total energy = -343.66179032 Ry Harris-Foulkes estimate = -343.66182744 Ry estimated scf accuracy < 0.00019439 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 4.6 total cpu time spent up to now is 33.9 secs total energy = -343.66180753 Ry Harris-Foulkes estimate = -343.66181713 Ry estimated scf accuracy < 0.00007861 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -343.66181375 Ry Harris-Foulkes estimate = -343.66181445 Ry estimated scf accuracy < 0.00001338 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 1.1 total cpu time spent up to now is 39.2 secs total energy = -343.66181387 Ry Harris-Foulkes estimate = -343.66181402 Ry estimated scf accuracy < 0.00000279 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 41.9 secs total energy = -343.66181392 Ry Harris-Foulkes estimate = -343.66181393 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-10, avg # of iterations = 1.3 total cpu time spent up to now is 44.6 secs total energy = -343.66181392 Ry Harris-Foulkes estimate = -343.66181393 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 47.2 secs total energy = -343.66181392 Ry Harris-Foulkes estimate = -343.66181392 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 49.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5637 PWs) bands (ev): -24.2175 -24.2175 -22.9541 -22.9541 -22.9524 -22.9524 -22.8607 -22.8607 -22.3833 -22.3833 -22.3833 -22.3833 -13.9239 -13.9239 -13.8113 -13.8113 -8.1315 -8.1315 -6.0251 -6.0251 -6.0215 -6.0215 -6.0112 -6.0112 -5.0313 -5.0313 -5.0180 -5.0180 -5.0006 -5.0006 -4.1222 -4.1222 -4.1126 -4.1126 -3.5630 -3.5630 -3.5515 -3.5515 -3.2287 -3.2287 -3.1077 -3.1077 -3.0981 -3.0981 -2.9744 -2.9744 -2.4931 -2.4931 -2.4763 -2.4763 -2.3849 -2.3849 -2.1254 -2.1254 -1.9353 -1.9353 -1.9111 -1.9111 -1.8962 -1.8962 -1.7880 -1.7880 -1.7718 -1.7718 6.7459 6.7459 10.9720 10.9721 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 0.9986 0.9986 0.0006 0.0006 0.0001 0.0001 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 0.2412 ( 5612 PWs) bands (ev): -24.2020 -24.2020 -22.9463 -22.9463 -22.9446 -22.9446 -22.8815 -22.8815 -22.3915 -22.3915 -22.3915 -22.3915 -13.9188 -13.9188 -13.8121 -13.8121 -8.1154 -8.1154 -6.0649 -6.0649 -6.0597 -6.0597 -6.0476 -6.0476 -5.0289 -5.0289 -5.0122 -5.0122 -4.8883 -4.8883 -4.1784 -4.1784 -4.1748 -4.1748 -3.4650 -3.4650 -3.4441 -3.4441 -3.2117 -3.2117 -3.0875 -3.0875 -3.0674 -3.0674 -3.0564 -3.0564 -2.4445 -2.4445 -2.4232 -2.4232 -2.4010 -2.4010 -2.1298 -2.1298 -2.0187 -2.0187 -1.9472 -1.9472 -1.9318 -1.9318 -1.8160 -1.8160 -1.7998 -1.7998 7.1178 7.1178 10.4281 10.4281 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 0.9990 0.9990 0.2250 0.2250 0.0015 0.0015 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4824 ( 5612 PWs) bands (ev): -24.1758 -24.1758 -22.9334 -22.9334 -22.9316 -22.9316 -22.9162 -22.9162 -22.4052 -22.4052 -22.4052 -22.4052 -13.9105 -13.9105 -13.8133 -13.8133 -8.0917 -8.0917 -6.1195 -6.1195 -6.1121 -6.1121 -6.0940 -6.0940 -5.0835 -5.0835 -5.0724 -5.0724 -4.6124 -4.6124 -4.1670 -4.1670 -4.1615 -4.1615 -3.4034 -3.4034 -3.3554 -3.3554 -3.3518 -3.3518 -3.1823 -3.1823 -2.9894 -2.9894 -2.9789 -2.9789 -2.4432 -2.4432 -2.3563 -2.3563 -2.3393 -2.3393 -2.1359 -2.1359 -2.0929 -2.0929 -1.9940 -1.9940 -1.9788 -1.9788 -1.8824 -1.8824 -1.8670 -1.8670 7.9959 7.9959 9.5304 9.5304 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 0.9994 0.9994 0.9854 0.9854 0.0448 0.0448 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5559 PWs) bands (ev): -24.2113 -24.2113 -22.9616 -22.9616 -22.9541 -22.9541 -22.8557 -22.8557 -22.3888 -22.3888 -22.3826 -22.3826 -13.9151 -13.9151 -13.8239 -13.8239 -8.1078 -8.1078 -6.0494 -6.0494 -6.0060 -6.0060 -5.9696 -5.9696 -4.9780 -4.9780 -4.9487 -4.9487 -4.9260 -4.9260 -4.1883 -4.1883 -4.1230 -4.1230 -3.5772 -3.5772 -3.5028 -3.5028 -3.2884 -3.2884 -3.1951 -3.1951 -3.1113 -3.1113 -2.9401 -2.9401 -2.4835 -2.4835 -2.4631 -2.4631 -2.3996 -2.3996 -2.1042 -2.1042 -1.9628 -1.9628 -1.9523 -1.9523 -1.9300 -1.9300 -1.9132 -1.9132 -1.8043 -1.8043 7.0974 7.0974 10.5140 10.5140 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 0.9936 0.9936 0.0047 0.0047 0.0022 0.0022 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2412 ( 5598 PWs) bands (ev): -24.1961 -24.1961 -22.9537 -22.9537 -22.9461 -22.9461 -22.8763 -22.8763 -22.3970 -22.3970 -22.3911 -22.3911 -13.9115 -13.9115 -13.8247 -13.8247 -8.0869 -8.0869 -6.0823 -6.0823 -6.0279 -6.0279 -5.9985 -5.9985 -4.9733 -4.9733 -4.9436 -4.9436 -4.8477 -4.8477 -4.2288 -4.2288 -4.2001 -4.2001 -3.4922 -3.4922 -3.4182 -3.4182 -3.2549 -3.2549 -3.1630 -3.1630 -3.0781 -3.0781 -3.0574 -3.0574 -2.4647 -2.4647 -2.4411 -2.4411 -2.3926 -2.3926 -2.1109 -2.1109 -2.0402 -2.0402 -2.0175 -2.0175 -1.8988 -1.8988 -1.8823 -1.8823 -1.8465 -1.8465 7.4395 7.4395 10.5175 10.5175 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 0.9961 0.9961 0.5846 0.5846 0.2098 0.2098 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 0.4824 ( 5610 PWs) bands (ev): -24.1703 -24.1703 -22.9402 -22.9402 -22.9330 -22.9330 -22.9104 -22.9104 -22.4112 -22.4112 -22.4049 -22.4049 -13.9060 -13.9060 -13.8255 -13.8255 -8.0543 -8.0543 -6.1116 -6.1116 -6.0770 -6.0770 -6.0378 -6.0378 -5.0339 -5.0339 -5.0233 -5.0233 -4.5769 -4.5769 -4.2291 -4.2291 -4.1994 -4.1994 -3.4492 -3.4492 -3.3879 -3.3879 -3.3501 -3.3501 -3.2146 -3.2146 -3.0459 -3.0459 -2.9799 -2.9799 -2.5076 -2.5076 -2.3752 -2.3752 -2.3432 -2.3432 -2.1721 -2.1721 -2.0893 -2.0893 -2.0012 -2.0012 -1.9419 -1.9419 -1.8959 -1.8959 -1.8817 -1.8817 8.2506 8.2506 9.7595 9.7595 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 0.9811 0.9811 0.0740 0.0740 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5606 PWs) bands (ev): -24.2013 -24.2013 -22.9754 -22.9754 -22.9558 -22.9558 -22.8472 -22.8472 -22.3980 -22.3980 -22.3815 -22.3815 -13.8945 -13.8945 -13.8507 -13.8507 -8.0680 -8.0680 -6.1015 -6.1015 -5.9862 -5.9862 -5.8776 -5.8776 -4.9189 -4.9189 -4.8002 -4.8002 -4.7774 -4.7774 -4.2918 -4.2918 -4.1141 -4.1141 -3.7174 -3.7174 -3.4270 -3.4270 -3.3341 -3.3341 -3.3094 -3.3094 -3.1091 -3.1091 -2.8699 -2.8699 -2.5427 -2.5427 -2.4716 -2.4716 -2.3439 -2.3439 -2.2329 -2.2329 -2.1172 -2.1172 -2.0013 -2.0013 -1.9650 -1.9650 -1.9185 -1.9185 -1.8599 -1.8599 7.9716 7.9716 9.3885 9.3885 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 0.9975 0.9975 0.0745 0.0745 0.0056 0.0056 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2412 ( 5582 PWs) bands (ev): -24.1864 -24.1864 -22.9669 -22.9669 -22.9477 -22.9477 -22.8673 -22.8673 -22.4067 -22.4067 -22.3901 -22.3901 -13.8933 -13.8933 -13.8514 -13.8514 -8.0389 -8.0389 -6.1042 -6.1042 -5.9986 -5.9986 -5.8998 -5.8998 -4.8836 -4.8836 -4.8356 -4.8356 -4.7450 -4.7450 -4.3215 -4.3215 -4.2120 -4.2120 -3.6070 -3.6070 -3.4654 -3.4654 -3.2583 -3.2583 -3.2204 -3.2204 -3.0919 -3.0919 -3.0660 -3.0660 -2.5657 -2.5657 -2.4371 -2.4371 -2.3409 -2.3409 -2.1878 -2.1878 -2.1134 -2.1134 -2.0102 -2.0102 -1.9648 -1.9648 -1.9086 -1.9086 -1.8817 -1.8817 8.2336 8.2336 9.6278 9.6278 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 0.9967 0.9967 0.1342 0.1342 0.0055 0.0055 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4824 ( 5592 PWs) bands (ev): -24.1612 -24.1612 -22.9527 -22.9527 -22.9343 -22.9343 -22.9006 -22.9006 -22.4215 -22.4215 -22.4042 -22.4042 -13.8930 -13.8930 -13.8510 -13.8510 -7.9913 -7.9913 -6.1028 -6.1028 -6.0273 -6.0273 -5.9237 -5.9237 -4.9628 -4.9628 -4.9269 -4.9269 -4.5127 -4.5127 -4.3690 -4.3690 -4.1888 -4.1888 -3.5837 -3.5837 -3.4903 -3.4903 -3.4533 -3.4533 -3.1939 -3.1939 -3.0438 -3.0438 -2.9657 -2.9657 -2.6412 -2.6412 -2.4067 -2.4067 -2.3342 -2.3342 -2.1955 -2.1955 -2.0602 -2.0602 -2.0152 -2.0152 -1.9569 -1.9569 -1.9370 -1.9370 -1.8793 -1.8793 8.8418 8.8418 10.2046 10.2046 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 0.8593 0.8593 0.1828 0.1828 0.0031 0.0031 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5600 PWs) bands (ev): -24.2032 -24.2032 -22.9700 -22.9700 -22.9581 -22.9581 -22.8490 -22.8490 -22.3939 -22.3939 -22.3839 -22.3839 -13.9002 -13.9002 -13.8438 -13.8438 -8.0759 -8.0759 -6.0705 -6.0705 -6.0123 -6.0123 -5.8969 -5.8969 -4.9177 -4.9177 -4.8439 -4.8439 -4.8122 -4.8122 -4.2516 -4.2516 -4.1403 -4.1403 -3.5696 -3.5696 -3.5527 -3.5527 -3.3201 -3.3201 -3.2575 -3.2575 -3.1616 -3.1616 -2.8874 -2.8874 -2.5275 -2.5275 -2.4225 -2.4225 -2.3984 -2.3984 -2.1577 -2.1577 -2.0753 -2.0753 -2.0171 -2.0171 -1.9610 -1.9610 -1.9312 -1.9312 -1.8515 -1.8515 7.7161 7.7161 9.9855 9.9855 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 0.9999 0.9999 0.9488 0.9488 0.2049 0.2049 0.0041 0.0041 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2412 ( 5603 PWs) bands (ev): -24.1882 -24.1882 -22.9617 -22.9617 -22.9501 -22.9501 -22.8691 -22.8691 -22.4026 -22.4026 -22.3923 -22.3923 -13.8989 -13.8989 -13.8442 -13.8442 -8.0483 -8.0483 -6.0782 -6.0782 -6.0317 -6.0317 -5.9152 -5.9152 -4.8915 -4.8915 -4.8727 -4.8727 -4.7717 -4.7717 -4.3117 -4.3117 -4.1817 -4.1817 -3.5482 -3.5482 -3.4497 -3.4497 -3.2809 -3.2809 -3.2106 -3.2106 -3.1118 -3.1118 -3.0783 -3.0783 -2.5563 -2.5563 -2.4235 -2.4235 -2.3725 -2.3725 -2.1478 -2.1478 -2.0546 -2.0546 -2.0328 -2.0328 -1.9572 -1.9572 -1.9184 -1.9184 -1.8733 -1.8733 8.0067 8.0067 10.1002 10.1002 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 0.9997 0.9997 0.8025 0.8025 0.4493 0.4493 0.0031 0.0031 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4824 ( 5603 PWs) bands (ev): -24.1630 -24.1630 -22.9476 -22.9476 -22.9368 -22.9368 -22.9026 -22.9026 -22.4172 -22.4172 -22.4065 -22.4065 -13.8969 -13.8969 -13.8447 -13.8447 -8.0035 -8.0035 -6.0835 -6.0835 -6.0594 -6.0594 -5.9470 -5.9470 -4.9727 -4.9727 -4.9479 -4.9479 -4.5265 -4.5265 -4.3499 -4.3499 -4.1920 -4.1920 -3.5458 -3.5458 -3.4706 -3.4706 -3.3539 -3.3539 -3.2686 -3.2686 -3.0460 -3.0460 -2.9902 -2.9902 -2.6131 -2.6131 -2.3961 -2.3961 -2.3432 -2.3432 -2.1830 -2.1830 -2.0491 -2.0491 -1.9983 -1.9983 -1.9632 -1.9632 -1.9295 -1.9295 -1.8947 -1.8947 8.6892 8.6892 10.0995 10.0995 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 0.7296 0.7296 0.0607 0.0607 0.0049 0.0049 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5604 PWs) bands (ev): -24.1982 -24.1982 -22.9741 -22.9741 -22.9619 -22.9619 -22.8447 -22.8447 -22.3960 -22.3960 -22.3858 -22.3858 -13.8830 -13.8830 -13.8640 -13.8640 -8.0557 -8.0557 -6.0828 -6.0828 -6.0130 -6.0130 -5.8551 -5.8551 -4.8746 -4.8746 -4.7684 -4.7684 -4.7490 -4.7490 -4.2688 -4.2688 -4.1552 -4.1552 -3.6551 -3.6551 -3.4568 -3.4568 -3.3894 -3.3894 -3.3093 -3.3093 -3.1932 -3.1932 -2.8473 -2.8473 -2.5541 -2.5541 -2.4381 -2.4381 -2.3669 -2.3669 -2.2564 -2.2564 -2.1064 -2.1064 -2.0281 -2.0281 -1.9799 -1.9799 -1.9167 -1.9167 -1.9054 -1.9054 8.4717 8.4717 9.2004 9.2004 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 0.9945 0.9945 0.3655 0.3655 0.0165 0.0165 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2412 ( 5592 PWs) bands (ev): -24.1833 -24.1833 -22.9656 -22.9656 -22.9537 -22.9537 -22.8647 -22.8647 -22.4048 -22.4048 -22.3944 -22.3944 -13.8833 -13.8833 -13.8640 -13.8640 -8.0237 -8.0237 -6.0793 -6.0793 -6.0219 -6.0219 -5.8719 -5.8719 -4.8404 -4.8404 -4.8166 -4.8166 -4.7251 -4.7251 -4.3225 -4.3225 -4.2098 -4.2098 -3.5784 -3.5784 -3.4799 -3.4799 -3.3463 -3.3463 -3.2039 -3.2039 -3.1345 -3.1345 -3.0943 -3.0943 -2.5983 -2.5983 -2.4160 -2.4160 -2.3571 -2.3571 -2.1627 -2.1627 -2.0958 -2.0958 -2.0105 -2.0105 -1.9781 -1.9781 -1.9454 -1.9454 -1.9105 -1.9105 8.6779 8.6779 9.4481 9.4481 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 0.9999 0.9999 0.9882 0.9882 0.1369 0.1369 0.0144 0.0144 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4824 ( 5597 PWs) bands (ev): -24.1584 -24.1584 -22.9513 -22.9513 -22.9399 -22.9399 -22.8978 -22.8978 -22.4196 -22.4196 -22.4088 -22.4088 -13.8839 -13.8839 -13.8640 -13.8640 -7.9710 -7.9710 -6.0735 -6.0735 -6.0323 -6.0323 -5.8964 -5.8964 -4.9280 -4.9280 -4.8978 -4.8978 -4.4918 -4.4918 -4.3791 -4.3791 -4.2509 -4.2509 -3.5816 -3.5816 -3.5045 -3.5045 -3.4506 -3.4506 -3.2775 -3.2775 -3.0276 -3.0276 -2.9852 -2.9852 -2.6752 -2.6752 -2.4020 -2.4020 -2.3504 -2.3504 -2.1157 -2.1157 -2.0774 -2.0774 -1.9978 -1.9978 -1.9635 -1.9635 -1.9542 -1.9542 -1.9352 -1.9352 9.1284 9.1284 10.1200 10.1200 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 0.9972 0.9972 0.9557 0.9557 0.0584 0.0584 0.0050 0.0050 0.0025 0.0025 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2412 ( 5598 PWs) bands (ev): -24.1961 -24.1961 -22.9535 -22.9535 -22.9464 -22.9464 -22.8762 -22.8762 -22.3974 -22.3974 -22.3907 -22.3907 -13.9119 -13.9119 -13.8242 -13.8242 -8.0868 -8.0868 -6.0716 -6.0716 -6.0527 -6.0527 -5.9848 -5.9848 -4.9751 -4.9751 -4.9565 -4.9565 -4.8389 -4.8389 -4.2695 -4.2695 -4.1396 -4.1396 -3.4678 -3.4678 -3.4387 -3.4387 -3.2688 -3.2688 -3.1532 -3.1532 -3.0837 -3.0837 -3.0619 -3.0619 -2.4985 -2.4985 -2.4390 -2.4390 -2.3740 -2.3740 -2.1124 -2.1124 -2.0608 -2.0608 -1.9829 -1.9829 -1.9353 -1.9353 -1.8856 -1.8856 -1.8090 -1.8090 7.4393 7.4393 10.3588 10.3588 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 0.9965 0.9965 0.8644 0.8644 0.0204 0.0204 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4824 ( 5610 PWs) bands (ev): -24.1703 -24.1703 -22.9401 -22.9401 -22.9332 -22.9332 -22.9103 -22.9103 -22.4114 -22.4114 -22.4047 -22.4047 -13.9063 -13.9063 -13.8252 -13.8252 -8.0542 -8.0542 -6.1066 -6.1066 -6.0911 -6.0911 -6.0285 -6.0285 -5.0424 -5.0424 -5.0184 -5.0184 -4.5783 -4.5783 -4.2652 -4.2652 -4.1499 -4.1499 -3.4427 -3.4427 -3.3889 -3.3889 -3.3507 -3.3507 -3.2237 -3.2237 -3.0440 -3.0440 -2.9844 -2.9844 -2.5241 -2.5241 -2.3843 -2.3843 -2.3321 -2.3321 -2.1502 -2.1502 -2.0955 -2.0955 -2.0198 -2.0198 -1.9358 -1.9358 -1.9140 -1.9140 -1.8539 -1.8539 8.2512 8.2512 9.7429 9.7429 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 0.9998 0.9998 0.9879 0.9879 0.2390 0.2390 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2412 ( 5582 PWs) bands (ev): -24.1864 -24.1864 -22.9668 -22.9668 -22.9478 -22.9478 -22.8673 -22.8673 -22.4069 -22.4069 -22.3898 -22.3898 -13.8948 -13.8948 -13.8499 -13.8499 -8.0387 -8.0387 -6.0988 -6.0988 -6.0149 -6.0149 -5.8889 -5.8889 -4.8888 -4.8888 -4.8570 -4.8570 -4.7339 -4.7339 -4.3508 -4.3508 -4.1421 -4.1421 -3.5917 -3.5917 -3.4775 -3.4775 -3.2598 -3.2598 -3.2290 -3.2290 -3.0996 -3.0996 -3.0707 -3.0707 -2.5956 -2.5956 -2.4564 -2.4564 -2.3268 -2.3268 -2.1858 -2.1858 -2.0988 -2.0988 -2.0085 -2.0085 -1.9703 -1.9703 -1.9258 -1.9258 -1.8477 -1.8477 8.2392 8.2392 9.5611 9.5611 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 0.9905 0.9905 0.1205 0.1205 0.0082 0.0082 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4824 ( 5592 PWs) bands (ev): -24.1613 -24.1613 -22.9527 -22.9527 -22.9344 -22.9344 -22.9005 -22.9005 -22.4216 -22.4216 -22.4041 -22.4041 -13.8939 -13.8939 -13.8501 -13.8501 -7.9912 -7.9912 -6.1007 -6.1007 -6.0370 -6.0370 -5.9153 -5.9153 -4.9723 -4.9723 -4.9250 -4.9250 -4.5303 -4.5303 -4.3634 -4.3634 -4.1541 -4.1541 -3.5707 -3.5707 -3.4914 -3.4914 -3.4689 -3.4689 -3.1943 -3.1943 -3.0511 -3.0511 -2.9648 -2.9648 -2.6629 -2.6629 -2.4215 -2.4215 -2.3251 -2.3251 -2.1699 -2.1699 -2.0639 -2.0639 -2.0163 -2.0163 -1.9895 -1.9895 -1.9177 -1.9177 -1.8647 -1.8647 8.8508 8.8509 10.0045 10.0045 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 0.9999 0.9999 0.8889 0.8889 0.1952 0.1952 0.0326 0.0326 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0356 ev ! total energy = -343.66181392 Ry Harris-Foulkes estimate = -343.66181392 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -224.86929483 Ry hartree contribution = 138.38457223 Ry xc contribution = -73.65974911 Ry ewald contribution = -183.51600240 Ry smearing contrib. (-TS) = -0.00133981 Ry convergence has been achieved in 16 iterations Writing output data file SixNF3x2.save init_run : 1.27s CPU 1.37s WALL ( 1 calls) electrons : 46.05s CPU 46.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.02s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.24s CPU 37.90s WALL ( 16 calls) sum_band : 7.85s CPU 7.93s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.09s WALL ( 17 calls) newd : 0.78s CPU 0.81s WALL ( 17 calls) mix_rho : 0.06s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 627 calls) cegterg : 35.97s CPU 36.41s WALL ( 304 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.59s WALL ( 304 calls) addusdens : 0.70s CPU 0.71s WALL ( 16 calls) Called by *egterg: h_psi : 27.20s CPU 27.59s WALL ( 846 calls) s_psi : 1.13s CPU 1.06s WALL ( 846 calls) g_psi : 0.06s CPU 0.05s WALL ( 523 calls) cdiaghg : 5.30s CPU 5.28s WALL ( 827 calls) cegterg:over : 0.96s CPU 0.98s WALL ( 523 calls) cegterg:upda : 0.64s CPU 0.66s WALL ( 523 calls) cegterg:last : 0.34s CPU 0.38s WALL ( 304 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 827 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 827 calls) cdiaghg:para : 0.38s CPU 0.33s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 24.56s CPU 24.89s WALL ( 846 calls) h_psi:vnl : 2.57s CPU 2.61s WALL ( 846 calls) add_vuspsi : 1.16s CPU 1.20s WALL ( 846 calls) General routines calbec : 1.99s CPU 2.01s WALL ( 1150 calls) fft : 0.18s CPU 0.19s WALL ( 511 calls) ffts : 0.02s CPU 0.03s WALL ( 132 calls) fftw : 27.55s CPU 27.90s WALL ( 224884 calls) interpolate : 0.08s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 8.19s CPU 8.16s WALL ( 225527 calls) PWSCF : 50.06s CPU 51.86s WALL This run was terminated on: 18: 2:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=