Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 77 48 13 2675 1311 198 Max 78 49 14 2678 1328 203 Sum 2773 1735 499 96353 47447 7239 bravais-lattice index = 14 lattice parameter (alat) = 11.1977 a.u. unit-cell volume = 992.8156 (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)= 11.197675 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 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 ) ( 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= 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96353 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47447 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 338, 68) NL pseudopotentials 0.38 Mb ( 169, 146) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2677) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 338, 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 3.1 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 6.9 secs total energy = -342.67224076 Ry Harris-Foulkes estimate = -344.21356100 Ry estimated scf accuracy < 1.90246116 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.2 secs total energy = -341.53607266 Ry Harris-Foulkes estimate = -347.92405793 Ry estimated scf accuracy < 25.67742867 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.5 secs total energy = -343.72849692 Ry Harris-Foulkes estimate = -343.86144049 Ry estimated scf accuracy < 0.73903772 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 18.4 secs total energy = -343.62536290 Ry Harris-Foulkes estimate = -343.74862994 Ry estimated scf accuracy < 0.40213637 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 1.9 total cpu time spent up to now is 21.4 secs total energy = -343.67363173 Ry Harris-Foulkes estimate = -343.69405534 Ry estimated scf accuracy < 0.23192690 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -343.68495501 Ry Harris-Foulkes estimate = -343.68445984 Ry estimated scf accuracy < 0.00054577 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 3.3 total cpu time spent up to now is 28.7 secs total energy = -343.68147713 Ry Harris-Foulkes estimate = -343.68835901 Ry estimated scf accuracy < 0.07957064 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 32.1 secs total energy = -343.68442479 Ry Harris-Foulkes estimate = -343.68452800 Ry estimated scf accuracy < 0.00159243 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34.9 secs total energy = -343.68441737 Ry Harris-Foulkes estimate = -343.68445164 Ry estimated scf accuracy < 0.00035862 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 37.8 secs total energy = -343.68442796 Ry Harris-Foulkes estimate = -343.68443009 Ry estimated scf accuracy < 0.00002069 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -343.68442873 Ry Harris-Foulkes estimate = -343.68442886 Ry estimated scf accuracy < 0.00000078 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.5 total cpu time spent up to now is 43.8 secs total energy = -343.68442884 Ry Harris-Foulkes estimate = -343.68442884 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.7 total cpu time spent up to now is 46.8 secs total energy = -343.68442883 Ry Harris-Foulkes estimate = -343.68442885 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 49.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -24.5315 -24.5315 -23.3488 -23.3488 -23.3465 -23.3465 -23.3465 -23.3465 -22.8580 -22.8580 -22.8580 -22.8580 -14.2617 -14.2617 -14.2166 -14.2166 -8.5546 -8.5546 -6.4775 -6.4775 -6.4775 -6.4775 -6.4656 -6.4656 -5.5332 -5.5332 -5.5332 -5.5332 -5.5117 -5.5117 -4.5014 -4.5014 -4.5014 -4.5014 -3.8302 -3.8302 -3.7734 -3.7734 -3.7734 -3.7734 -3.6392 -3.6392 -3.6392 -3.6392 -3.6083 -3.6083 -2.9017 -2.9017 -2.8679 -2.8679 -2.8679 -2.8679 -2.3136 -2.3136 -2.2975 -2.2975 -2.2975 -2.2975 -2.2407 -2.2407 -2.2123 -2.2123 -2.2123 -2.2123 5.9200 5.9200 9.8657 9.8657 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 0.0119 0.0119 0.0037 0.0037 0.0037 0.0037 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5946 PWs) bands (ev): -24.5251 -24.5251 -23.3555 -23.3555 -23.3459 -23.3459 -23.3446 -23.3446 -22.8607 -22.8607 -22.8607 -22.8607 -14.2614 -14.2614 -14.2262 -14.2262 -8.5201 -8.5201 -6.4807 -6.4807 -6.4336 -6.4336 -6.4249 -6.4249 -5.4730 -5.4730 -5.4595 -5.4595 -5.4127 -5.4127 -4.5356 -4.5356 -4.5345 -4.5345 -3.8680 -3.8680 -3.8255 -3.8255 -3.8076 -3.8076 -3.6620 -3.6620 -3.6547 -3.6547 -3.6097 -3.6097 -2.9447 -2.9447 -2.9177 -2.9177 -2.8908 -2.8908 -2.4023 -2.4023 -2.3327 -2.3327 -2.3085 -2.3085 -2.2996 -2.2996 -2.2248 -2.2248 -2.2075 -2.2075 6.2777 6.2777 9.5346 9.5346 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 0.8905 0.8905 0.0465 0.0465 0.0082 0.0082 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5927 PWs) bands (ev): -24.5144 -24.5144 -23.3687 -23.3687 -23.3428 -23.3428 -23.3413 -23.3413 -22.8649 -22.8649 -22.8649 -22.8649 -14.2578 -14.2578 -14.2447 -14.2447 -8.4614 -8.4614 -6.4955 -6.4955 -6.3570 -6.3570 -6.3482 -6.3482 -5.3648 -5.3648 -5.3459 -5.3459 -5.2024 -5.2024 -4.5882 -4.5882 -4.5841 -4.5841 -4.0072 -4.0072 -3.9890 -3.9890 -3.8860 -3.8860 -3.6378 -3.6378 -3.6309 -3.6309 -3.5864 -3.5864 -3.0295 -3.0295 -3.0067 -3.0067 -2.9219 -2.9219 -2.5838 -2.5838 -2.4827 -2.4827 -2.3055 -2.3055 -2.2921 -2.2921 -2.2273 -2.2273 -2.2105 -2.2105 7.1559 7.1559 8.5382 8.5382 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 0.9997 0.9997 0.0066 0.0066 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5946 PWs) bands (ev): -24.5251 -24.5251 -23.3555 -23.3555 -23.3459 -23.3459 -23.3446 -23.3446 -22.8607 -22.8607 -22.8607 -22.8607 -14.2614 -14.2614 -14.2262 -14.2262 -8.5201 -8.5201 -6.4807 -6.4807 -6.4336 -6.4336 -6.4249 -6.4249 -5.4730 -5.4730 -5.4595 -5.4595 -5.4127 -5.4127 -4.5356 -4.5356 -4.5345 -4.5345 -3.8680 -3.8680 -3.8255 -3.8255 -3.8076 -3.8076 -3.6620 -3.6620 -3.6547 -3.6547 -3.6097 -3.6097 -2.9447 -2.9447 -2.9177 -2.9177 -2.8908 -2.8908 -2.4023 -2.4023 -2.3327 -2.3327 -2.3085 -2.3085 -2.2996 -2.2996 -2.2248 -2.2248 -2.2075 -2.2075 6.2777 6.2777 9.5346 9.5346 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 0.8906 0.8906 0.0465 0.0465 0.0082 0.0082 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5930 PWs) bands (ev): -24.5229 -24.5229 -23.3509 -23.3509 -23.3486 -23.3486 -23.3478 -23.3478 -22.8658 -22.8658 -22.8572 -22.8572 -14.2616 -14.2616 -14.2291 -14.2291 -8.5089 -8.5089 -6.4458 -6.4458 -6.4398 -6.4398 -6.4244 -6.4244 -5.4344 -5.4344 -5.4255 -5.4255 -5.4055 -5.4055 -4.5941 -4.5941 -4.5008 -4.5008 -3.8873 -3.8873 -3.8473 -3.8473 -3.7946 -3.7946 -3.6614 -3.6614 -3.6610 -3.6610 -3.6307 -3.6307 -2.9708 -2.9708 -2.9477 -2.9477 -2.8777 -2.8777 -2.3800 -2.3800 -2.3727 -2.3727 -2.3217 -2.3217 -2.3212 -2.3212 -2.2269 -2.2269 -2.2156 -2.2156 6.3912 6.3912 9.5948 9.5948 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 0.6119 0.6119 0.4812 0.4812 0.0214 0.0214 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5932 PWs) bands (ev): -24.5137 -24.5137 -23.3611 -23.3611 -23.3472 -23.3472 -23.3451 -23.3451 -22.8709 -22.8709 -22.8596 -22.8596 -14.2602 -14.2602 -14.2435 -14.2435 -8.4586 -8.4586 -6.4484 -6.4484 -6.3855 -6.3855 -6.3526 -6.3526 -5.3413 -5.3413 -5.3051 -5.3051 -5.2387 -5.2387 -4.6663 -4.6663 -4.5334 -4.5334 -3.9998 -3.9998 -3.9370 -3.9370 -3.8524 -3.8524 -3.6864 -3.6864 -3.6588 -3.6588 -3.6230 -3.6230 -3.0474 -3.0474 -3.0205 -3.0205 -2.9098 -2.9098 -2.5454 -2.5454 -2.4280 -2.4280 -2.3278 -2.3278 -2.3139 -2.3139 -2.2596 -2.2596 -2.2293 -2.2293 7.0820 7.0820 9.0159 9.0159 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 0.9818 0.9818 0.0330 0.0330 0.0122 0.0122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5923 PWs) bands (ev): -24.5101 -24.5101 -23.3654 -23.3654 -23.3478 -23.3478 -23.3426 -23.3426 -22.8688 -22.8688 -22.8645 -22.8645 -14.2562 -14.2562 -14.2524 -14.2524 -8.4382 -8.4382 -6.4563 -6.4563 -6.3501 -6.3501 -6.3331 -6.3331 -5.2933 -5.2933 -5.2708 -5.2708 -5.1566 -5.1566 -4.6440 -4.6440 -4.6044 -4.6044 -4.0007 -4.0007 -3.9628 -3.9628 -3.8983 -3.8983 -3.7400 -3.7400 -3.6894 -3.6894 -3.6017 -3.6017 -3.0805 -3.0805 -3.0130 -3.0130 -2.9520 -2.9520 -2.5587 -2.5587 -2.4514 -2.4514 -2.3477 -2.3477 -2.3069 -2.3069 -2.2963 -2.2963 -2.2254 -2.2254 7.6197 7.6197 8.4366 8.4366 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 0.1284 0.1284 0.0073 0.0073 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5943 PWs) bands (ev): -24.5172 -24.5172 -23.3596 -23.3596 -23.3500 -23.3500 -23.3416 -23.3416 -22.8652 -22.8652 -22.8624 -22.8624 -14.2604 -14.2604 -14.2382 -14.2382 -8.4774 -8.4774 -6.4593 -6.4593 -6.4136 -6.4136 -6.3635 -6.3635 -5.3946 -5.3946 -5.3452 -5.3452 -5.2961 -5.2961 -4.6027 -4.6027 -4.5567 -4.5567 -3.9465 -3.9465 -3.8749 -3.8749 -3.8437 -3.8437 -3.7070 -3.7070 -3.6732 -3.6732 -3.6069 -3.6069 -3.0120 -3.0120 -2.9702 -2.9702 -2.9229 -2.9229 -2.4960 -2.4960 -2.3879 -2.3879 -2.3267 -2.3267 -2.2980 -2.2980 -2.2774 -2.2774 -2.2134 -2.2134 6.8069 6.8069 9.1437 9.1437 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 0.7391 0.7391 0.0305 0.0305 0.0038 0.0038 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5927 PWs) bands (ev): -24.5144 -24.5144 -23.3687 -23.3687 -23.3428 -23.3428 -23.3413 -23.3413 -22.8649 -22.8649 -22.8649 -22.8649 -14.2578 -14.2578 -14.2447 -14.2447 -8.4614 -8.4614 -6.4955 -6.4955 -6.3570 -6.3570 -6.3482 -6.3482 -5.3648 -5.3648 -5.3459 -5.3459 -5.2024 -5.2024 -4.5882 -4.5882 -4.5841 -4.5841 -4.0072 -4.0072 -3.9890 -3.9890 -3.8860 -3.8860 -3.6378 -3.6378 -3.6309 -3.6309 -3.5864 -3.5864 -3.0295 -3.0295 -3.0067 -3.0067 -2.9219 -2.9219 -2.5838 -2.5838 -2.4827 -2.4827 -2.3055 -2.3055 -2.2921 -2.2921 -2.2273 -2.2273 -2.2105 -2.2105 7.1559 7.1559 8.5382 8.5382 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 0.9997 0.9997 0.0066 0.0066 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5932 PWs) bands (ev): -24.5137 -24.5137 -23.3611 -23.3611 -23.3472 -23.3472 -23.3451 -23.3451 -22.8709 -22.8709 -22.8596 -22.8596 -14.2602 -14.2602 -14.2435 -14.2435 -8.4586 -8.4586 -6.4484 -6.4484 -6.3855 -6.3855 -6.3526 -6.3526 -5.3413 -5.3413 -5.3051 -5.3051 -5.2387 -5.2387 -4.6663 -4.6663 -4.5334 -4.5334 -3.9998 -3.9998 -3.9370 -3.9370 -3.8524 -3.8524 -3.6864 -3.6864 -3.6588 -3.6588 -3.6230 -3.6230 -3.0474 -3.0474 -3.0205 -3.0205 -2.9098 -2.9098 -2.5454 -2.5454 -2.4280 -2.4280 -2.3278 -2.3278 -2.3139 -2.3139 -2.2596 -2.2596 -2.2293 -2.2293 7.0820 7.0820 9.0159 9.0159 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 0.9818 0.9818 0.0330 0.0330 0.0122 0.0122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5914 PWs) bands (ev): -24.5089 -24.5089 -23.3553 -23.3553 -23.3511 -23.3511 -23.3498 -23.3498 -22.8788 -22.8788 -22.8559 -22.8559 -14.2614 -14.2614 -14.2491 -14.2491 -8.4334 -8.4334 -6.3921 -6.3921 -6.3837 -6.3837 -6.3354 -6.3354 -5.2650 -5.2650 -5.2069 -5.2069 -5.1870 -5.1870 -4.7601 -4.7601 -4.4997 -4.4997 -4.0887 -4.0887 -4.0624 -4.0624 -3.8052 -3.8052 -3.6957 -3.6957 -3.6361 -3.6361 -3.6091 -3.6091 -3.1109 -3.1109 -3.0920 -3.0920 -2.8817 -2.8817 -2.6310 -2.6310 -2.4942 -2.4942 -2.3255 -2.3255 -2.3114 -2.3114 -2.2528 -2.2528 -2.2499 -2.2499 7.4496 7.4496 9.2733 9.2733 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 0.9999 0.9999 0.0279 0.0279 0.0101 0.0101 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5898 PWs) bands (ev): -24.5066 -24.5066 -23.3558 -23.3558 -23.3542 -23.3542 -23.3479 -23.3479 -22.8773 -22.8773 -22.8589 -22.8589 -14.2594 -14.2594 -14.2541 -14.2541 -8.4206 -8.4206 -6.3967 -6.3967 -6.3569 -6.3569 -6.3293 -6.3293 -5.2270 -5.2270 -5.1841 -5.1841 -5.1384 -5.1384 -4.7570 -4.7570 -4.5502 -4.5502 -4.0722 -4.0722 -4.0275 -4.0275 -3.8355 -3.8355 -3.7389 -3.7389 -3.7191 -3.7191 -3.6083 -3.6083 -3.1255 -3.1255 -3.0805 -3.0805 -2.9155 -2.9155 -2.5985 -2.5985 -2.4736 -2.4736 -2.3385 -2.3385 -2.3234 -2.3234 -2.3070 -2.3070 -2.2485 -2.2485 7.8339 7.8339 8.9728 8.9728 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 0.9994 0.9994 0.0699 0.0699 0.0241 0.0241 0.0073 0.0073 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5923 PWs) bands (ev): -24.5101 -24.5101 -23.3654 -23.3654 -23.3478 -23.3478 -23.3426 -23.3426 -22.8688 -22.8688 -22.8645 -22.8645 -14.2562 -14.2562 -14.2524 -14.2524 -8.4382 -8.4382 -6.4563 -6.4563 -6.3501 -6.3501 -6.3331 -6.3331 -5.2933 -5.2933 -5.2708 -5.2708 -5.1566 -5.1566 -4.6440 -4.6440 -4.6044 -4.6044 -4.0007 -4.0007 -3.9628 -3.9628 -3.8983 -3.8983 -3.7400 -3.7400 -3.6894 -3.6894 -3.6017 -3.6017 -3.0805 -3.0805 -3.0130 -3.0130 -2.9520 -2.9520 -2.5587 -2.5587 -2.4514 -2.4514 -2.3477 -2.3477 -2.3069 -2.3069 -2.2963 -2.2963 -2.2254 -2.2254 7.6197 7.6197 8.4366 8.4366 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 0.1284 0.1284 0.0073 0.0073 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5932 PWs) bands (ev): -24.5137 -24.5137 -23.3611 -23.3611 -23.3472 -23.3472 -23.3451 -23.3451 -22.8709 -22.8709 -22.8596 -22.8596 -14.2602 -14.2602 -14.2435 -14.2435 -8.4586 -8.4586 -6.4484 -6.4484 -6.3855 -6.3855 -6.3526 -6.3526 -5.3413 -5.3413 -5.3051 -5.3051 -5.2387 -5.2387 -4.6663 -4.6663 -4.5334 -4.5334 -3.9998 -3.9998 -3.9370 -3.9370 -3.8524 -3.8524 -3.6864 -3.6864 -3.6588 -3.6588 -3.6230 -3.6230 -3.0474 -3.0474 -3.0205 -3.0205 -2.9098 -2.9098 -2.5454 -2.5454 -2.4280 -2.4280 -2.3278 -2.3278 -2.3139 -2.3139 -2.2596 -2.2596 -2.2293 -2.2293 7.0820 7.0820 9.0159 9.0159 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 0.9818 0.9818 0.0330 0.0330 0.0122 0.0122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5943 PWs) bands (ev): -24.5172 -24.5172 -23.3596 -23.3596 -23.3500 -23.3500 -23.3416 -23.3416 -22.8652 -22.8652 -22.8624 -22.8624 -14.2604 -14.2604 -14.2382 -14.2382 -8.4774 -8.4774 -6.4593 -6.4593 -6.4136 -6.4136 -6.3635 -6.3635 -5.3946 -5.3946 -5.3452 -5.3452 -5.2961 -5.2961 -4.6027 -4.6027 -4.5567 -4.5567 -3.9465 -3.9465 -3.8749 -3.8749 -3.8437 -3.8437 -3.7070 -3.7070 -3.6732 -3.6732 -3.6069 -3.6069 -3.0120 -3.0120 -2.9702 -2.9702 -2.9229 -2.9229 -2.4960 -2.4960 -2.3879 -2.3879 -2.3267 -2.3267 -2.2980 -2.2980 -2.2774 -2.2774 -2.2134 -2.2134 6.8069 6.8069 9.1437 9.1437 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 0.7391 0.7391 0.0305 0.0305 0.0038 0.0038 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5921 PWs) bands (ev): -24.5080 -24.5080 -23.3583 -23.3583 -23.3522 -23.3522 -23.3466 -23.3466 -22.8736 -22.8736 -22.8615 -22.8615 -14.2586 -14.2586 -14.2530 -14.2530 -8.4274 -8.4274 -6.4074 -6.4074 -6.3663 -6.3663 -6.3323 -6.3323 -5.2481 -5.2481 -5.2095 -5.2095 -5.1621 -5.1621 -4.7182 -4.7182 -4.5729 -4.5729 -3.9958 -3.9958 -3.9646 -3.9646 -3.9047 -3.9047 -3.7713 -3.7713 -3.6785 -3.6785 -3.6512 -3.6512 -3.1221 -3.1221 -3.0179 -3.0179 -2.9505 -2.9505 -2.5472 -2.5472 -2.4261 -2.4261 -2.3675 -2.3675 -2.3520 -2.3520 -2.2783 -2.2783 -2.2629 -2.2629 7.7104 7.7104 8.8170 8.8170 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 0.9791 0.9791 0.3873 0.3873 0.1685 0.1685 0.0009 0.0009 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5923 PWs) bands (ev): -24.5101 -24.5101 -23.3654 -23.3654 -23.3478 -23.3478 -23.3426 -23.3426 -22.8688 -22.8688 -22.8645 -22.8645 -14.2562 -14.2562 -14.2524 -14.2524 -8.4382 -8.4382 -6.4563 -6.4563 -6.3501 -6.3501 -6.3331 -6.3331 -5.2933 -5.2933 -5.2708 -5.2708 -5.1566 -5.1566 -4.6440 -4.6440 -4.6044 -4.6044 -4.0007 -4.0007 -3.9628 -3.9628 -3.8983 -3.8983 -3.7400 -3.7400 -3.6894 -3.6894 -3.6017 -3.6017 -3.0805 -3.0805 -3.0130 -3.0130 -2.9520 -2.9520 -2.5587 -2.5587 -2.4514 -2.4514 -2.3477 -2.3477 -2.3069 -2.3069 -2.2963 -2.2963 -2.2254 -2.2254 7.6197 7.6197 8.4366 8.4366 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 0.1284 0.1284 0.0073 0.0073 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5921 PWs) bands (ev): -24.5080 -24.5080 -23.3583 -23.3583 -23.3522 -23.3522 -23.3466 -23.3466 -22.8736 -22.8736 -22.8615 -22.8615 -14.2586 -14.2586 -14.2530 -14.2530 -8.4274 -8.4274 -6.4074 -6.4074 -6.3663 -6.3663 -6.3323 -6.3323 -5.2481 -5.2481 -5.2095 -5.2095 -5.1621 -5.1621 -4.7182 -4.7182 -4.5729 -4.5729 -3.9958 -3.9958 -3.9646 -3.9646 -3.9047 -3.9047 -3.7713 -3.7713 -3.6785 -3.6785 -3.6512 -3.6512 -3.1221 -3.1221 -3.0179 -3.0179 -2.9505 -2.9505 -2.5472 -2.5472 -2.4261 -2.4261 -2.3675 -2.3675 -2.3520 -2.3520 -2.2783 -2.2783 -2.2629 -2.2629 7.7104 7.7104 8.8170 8.8170 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 0.9791 0.9791 0.3873 0.3873 0.1685 0.1685 0.0009 0.0009 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5898 PWs) bands (ev): -24.5066 -24.5066 -23.3558 -23.3558 -23.3542 -23.3542 -23.3479 -23.3479 -22.8773 -22.8773 -22.8589 -22.8589 -14.2594 -14.2594 -14.2541 -14.2541 -8.4206 -8.4206 -6.3967 -6.3967 -6.3569 -6.3569 -6.3293 -6.3293 -5.2270 -5.2270 -5.1841 -5.1841 -5.1384 -5.1384 -4.7570 -4.7570 -4.5502 -4.5502 -4.0722 -4.0722 -4.0275 -4.0275 -3.8355 -3.8355 -3.7389 -3.7389 -3.7191 -3.7191 -3.6083 -3.6083 -3.1255 -3.1255 -3.0805 -3.0805 -2.9155 -2.9155 -2.5985 -2.5985 -2.4736 -2.4736 -2.3385 -2.3385 -2.3234 -2.3234 -2.3070 -2.3070 -2.2485 -2.2485 7.8339 7.8339 8.9728 8.9728 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 0.9994 0.9994 0.0699 0.0699 0.0241 0.0241 0.0073 0.0073 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.3738 ev ! total energy = -343.68442884 Ry Harris-Foulkes estimate = -343.68442884 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -234.24819636 Ry hartree contribution = 142.08194636 Ry xc contribution = -73.53229942 Ry ewald contribution = -177.98463001 Ry smearing contrib. (-TS) = -0.00124941 Ry convergence has been achieved in 14 iterations Writing output data file SixNF3x2.save init_run : 1.33s CPU 1.44s WALL ( 1 calls) electrons : 45.79s CPU 46.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.11s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 37.52s CPU 38.08s WALL ( 14 calls) sum_band : 7.46s CPU 7.57s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 0.66s CPU 0.70s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 551 calls) cegterg : 36.34s CPU 36.71s WALL ( 266 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.51s WALL ( 266 calls) addusdens : 0.58s CPU 0.59s WALL ( 14 calls) Called by *egterg: h_psi : 27.67s CPU 28.04s WALL ( 807 calls) s_psi : 1.03s CPU 1.01s WALL ( 807 calls) g_psi : 0.05s CPU 0.05s WALL ( 522 calls) cdiaghg : 5.30s CPU 5.30s WALL ( 788 calls) cegterg:over : 1.02s CPU 1.03s WALL ( 522 calls) cegterg:upda : 0.74s CPU 0.73s WALL ( 522 calls) cegterg:last : 0.35s CPU 0.37s WALL ( 266 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 788 calls) cdiaghg:inve : 0.17s CPU 0.19s WALL ( 788 calls) cdiaghg:para : 0.26s CPU 0.33s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 25.10s CPU 25.47s WALL ( 807 calls) h_psi:vnl : 2.50s CPU 2.48s WALL ( 807 calls) add_vuspsi : 1.16s CPU 1.15s WALL ( 807 calls) General routines calbec : 1.87s CPU 1.85s WALL ( 1073 calls) fft : 0.17s CPU 0.17s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 28.64s CPU 29.07s WALL ( 205856 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 8.43s CPU 8.64s WALL ( 206421 calls) PWSCF : 49.85s CPU 51.86s WALL This run was terminated on: 18: 2:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=