Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:51 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 72 45 12 2496 1217 182 Max 74 46 13 2499 1234 187 Sum 2611 1639 463 89877 44171 6603 bravais-lattice index = 14 lattice parameter (alat) = 10.8848 a.u. unit-cell volume = 924.8909 (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)= 10.884822 celldm(2)= 1.000000 celldm(3)= 0.828125 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 0.828125 ) 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 1.207547 ) 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 0.2415094), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4830189), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2415094), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4830189), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2415094), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4830189), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2415094), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4830189), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2415094), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4830189), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2415094), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4830189), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2415094), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4830189), 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: 89877 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 44171 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 308, 68) NL pseudopotentials 0.34 Mb ( 154, 146) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2499) G-vector shells 0.01 Mb ( 1153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 308, 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: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 6.9 secs total energy = -343.33874968 Ry Harris-Foulkes estimate = -344.22320941 Ry estimated scf accuracy < 1.32900375 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.2 secs total energy = -341.58815530 Ry Harris-Foulkes estimate = -345.09453747 Ry estimated scf accuracy < 13.58758042 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.1 total cpu time spent up to now is 14.8 secs total energy = -343.90872225 Ry Harris-Foulkes estimate = -344.04186082 Ry estimated scf accuracy < 0.54830772 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-04, avg # of iterations = 1.7 total cpu time spent up to now is 17.6 secs total energy = -343.89064194 Ry Harris-Foulkes estimate = -343.93956781 Ry estimated scf accuracy < 0.19155829 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 20.2 secs total energy = -343.89979084 Ry Harris-Foulkes estimate = -343.90376185 Ry estimated scf accuracy < 0.02342857 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 3.5 total cpu time spent up to now is 23.3 secs total energy = -343.89670257 Ry Harris-Foulkes estimate = -343.90079942 Ry estimated scf accuracy < 0.00872314 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 2.6 total cpu time spent up to now is 26.3 secs total energy = -343.89855594 Ry Harris-Foulkes estimate = -343.90011900 Ry estimated scf accuracy < 0.00474713 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -343.89923687 Ry Harris-Foulkes estimate = -343.89923693 Ry estimated scf accuracy < 0.00001031 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.6 total cpu time spent up to now is 33.5 secs total energy = -343.89923571 Ry Harris-Foulkes estimate = -343.89924683 Ry estimated scf accuracy < 0.00003612 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -343.89923988 Ry Harris-Foulkes estimate = -343.89923996 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-10, avg # of iterations = 1.8 total cpu time spent up to now is 39.4 secs total energy = -343.89923988 Ry Harris-Foulkes estimate = -343.89923991 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5517 PWs) bands (ev): -25.1135 -25.1135 -23.6897 -23.6897 -23.6876 -23.6876 -23.6755 -23.6755 -23.0820 -23.0820 -23.0820 -23.0820 -13.4637 -13.4637 -13.1434 -13.1434 -8.0147 -8.0147 -7.2955 -7.2955 -7.2887 -7.2887 -6.2179 -6.2179 -6.1954 -6.1954 -6.1033 -6.1033 -5.6286 -5.6286 -5.1823 -5.1823 -5.1664 -5.1664 -4.2531 -4.2531 -4.2402 -4.2402 -3.7899 -3.7899 -3.7770 -3.7770 -3.6395 -3.6395 -3.5120 -3.5120 -2.9054 -2.9054 -2.8871 -2.8871 -2.7603 -2.7603 -0.5004 -0.5004 -0.2761 -0.2761 0.2360 0.2360 0.2442 0.2442 0.2493 0.2493 0.2621 0.2621 6.7352 6.7352 9.9614 9.9614 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 0.9104 0.9104 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 0.2415 ( 5510 PWs) bands (ev): -25.0990 -25.0990 -23.6956 -23.6956 -23.6820 -23.6820 -23.6802 -23.6802 -23.0899 -23.0899 -23.0899 -23.0899 -13.4481 -13.4481 -13.1537 -13.1537 -7.9893 -7.9893 -7.3136 -7.3136 -7.3064 -7.3064 -6.1927 -6.1927 -6.1702 -6.1702 -6.1197 -6.1197 -5.5095 -5.5095 -5.2621 -5.2621 -5.2481 -5.2481 -4.2292 -4.2292 -4.2109 -4.2109 -3.7347 -3.7347 -3.7171 -3.7171 -3.6900 -3.6900 -3.6232 -3.6232 -2.8963 -2.8963 -2.8774 -2.8774 -2.7782 -2.7782 -0.5088 -0.5088 -0.3274 -0.3274 0.2029 0.2029 0.2135 0.2135 0.2824 0.2824 0.2927 0.2927 7.1476 7.1476 9.9559 9.9559 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 0.9977 0.9977 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 0.4830 ( 5558 PWs) bands (ev): -25.0748 -25.0748 -23.7286 -23.7286 -23.6698 -23.6698 -23.6678 -23.6678 -23.1031 -23.1031 -23.1031 -23.1031 -13.4201 -13.4201 -13.1731 -13.1731 -7.9489 -7.9489 -7.3400 -7.3400 -7.3322 -7.3322 -6.1553 -6.1553 -6.1401 -6.1401 -6.1327 -6.1327 -5.3820 -5.3820 -5.3642 -5.3642 -5.2495 -5.2495 -4.2155 -4.2155 -4.1898 -4.1898 -4.0613 -4.0613 -3.6089 -3.6089 -3.5936 -3.5936 -3.5839 -3.5839 -2.8991 -2.8991 -2.8786 -2.8786 -2.8088 -2.8088 -0.5065 -0.5065 -0.4251 -0.4251 0.1799 0.1799 0.1908 0.1908 0.3061 0.3061 0.3157 0.3157 8.1956 8.1956 9.3852 9.3852 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 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 ( 5511 PWs) bands (ev): -25.0992 -25.0992 -23.7123 -23.7123 -23.6896 -23.6896 -23.6576 -23.6576 -23.1036 -23.1036 -23.0812 -23.0812 -13.3600 -13.3600 -13.0988 -13.0988 -8.5712 -8.5712 -7.2654 -7.2654 -7.0029 -7.0029 -6.7922 -6.7922 -6.1297 -6.1297 -5.6369 -5.6369 -5.5084 -5.5084 -5.2081 -5.2081 -5.0021 -5.0021 -4.3052 -4.3052 -4.1278 -4.1278 -3.8096 -3.8096 -3.7927 -3.7927 -3.6824 -3.6824 -3.4808 -3.4808 -2.9484 -2.9484 -2.9278 -2.9278 -2.7943 -2.7943 -0.4566 -0.4566 -0.2758 -0.2758 0.0937 0.0937 0.2089 0.2089 0.2687 0.2687 0.3585 0.3585 7.0472 7.0472 9.8222 9.8222 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 0.9083 0.9083 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 0.2415 ( 5517 PWs) bands (ev): -25.0849 -25.0849 -23.7057 -23.7057 -23.6824 -23.6824 -23.6760 -23.6760 -23.1118 -23.1118 -23.0891 -23.0891 -13.3466 -13.3466 -13.1071 -13.1071 -8.5528 -8.5528 -7.2897 -7.2897 -6.9959 -6.9959 -6.8020 -6.8020 -6.0972 -6.0972 -5.5481 -5.5481 -5.5201 -5.5201 -5.2743 -5.2743 -5.0580 -5.0580 -4.3035 -4.3035 -4.0939 -4.0939 -3.7441 -3.7441 -3.7272 -3.7272 -3.6661 -3.6661 -3.6489 -3.6489 -2.9464 -2.9464 -2.9146 -2.9146 -2.8123 -2.8123 -0.4679 -0.4679 -0.3290 -0.3290 0.1262 0.1262 0.1900 0.1900 0.2438 0.2438 0.3797 0.3797 7.4388 7.4388 9.9455 9.9455 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 0.9980 0.9980 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 0.4830 ( 5528 PWs) bands (ev): -25.0609 -25.0609 -23.7134 -23.7134 -23.6886 -23.6886 -23.6697 -23.6697 -23.1253 -23.1253 -23.1025 -23.1025 -13.3228 -13.3228 -13.1226 -13.1226 -8.5287 -8.5287 -7.3030 -7.3030 -6.9966 -6.9966 -6.8101 -6.8101 -6.0740 -6.0740 -5.5917 -5.5917 -5.3970 -5.3970 -5.2962 -5.2962 -5.0849 -5.0849 -4.2914 -4.2914 -4.1076 -4.1076 -3.9887 -3.9887 -3.6464 -3.6464 -3.6007 -3.6007 -3.5794 -3.5794 -2.9474 -2.9474 -2.9213 -2.9213 -2.8418 -2.8418 -0.4852 -0.4852 -0.4148 -0.4148 0.1218 0.1218 0.2083 0.2083 0.2483 0.2483 0.3775 0.3775 8.4414 8.4414 9.5768 9.5768 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 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 ( 5520 PWs) bands (ev): -25.0753 -25.0753 -23.7517 -23.7517 -23.6914 -23.6914 -23.6246 -23.6246 -23.1421 -23.1421 -23.0799 -23.0799 -13.1553 -13.1553 -13.0446 -13.0446 -9.1395 -9.1395 -7.4670 -7.4670 -7.2188 -7.2188 -6.4303 -6.4303 -5.9985 -5.9985 -5.7278 -5.7278 -5.3825 -5.3825 -5.2243 -5.2243 -4.5377 -4.5377 -4.4988 -4.4988 -3.9360 -3.9360 -3.8228 -3.8228 -3.7923 -3.7923 -3.7062 -3.7062 -3.3874 -3.3874 -3.0695 -3.0695 -3.0237 -3.0237 -2.8172 -2.8172 -0.3771 -0.3771 -0.2841 -0.2841 -0.1302 -0.1302 0.1035 0.1035 0.3456 0.3456 0.4832 0.4832 7.8642 7.8642 8.9799 8.9800 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 0.9480 0.9480 0.0002 0.0002 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 0.2415 ( 5531 PWs) bands (ev): -25.0611 -25.0611 -23.7446 -23.7446 -23.6839 -23.6839 -23.6433 -23.6433 -23.1506 -23.1506 -23.0880 -23.0880 -13.1476 -13.1476 -13.0478 -13.0478 -9.1192 -9.1192 -7.4777 -7.4777 -7.2295 -7.2295 -6.4346 -6.4346 -5.9856 -5.9856 -5.6309 -5.6309 -5.4308 -5.4308 -5.2905 -5.2905 -4.5565 -4.5565 -4.5009 -4.5009 -3.8826 -3.8826 -3.7967 -3.7967 -3.7293 -3.7293 -3.6721 -3.6721 -3.5388 -3.5388 -3.0613 -3.0613 -3.0193 -3.0193 -2.8305 -2.8305 -0.3698 -0.3698 -0.3573 -0.3573 -0.0944 -0.0944 0.0882 0.0882 0.3458 0.3458 0.4815 0.4815 8.2045 8.2045 9.2648 9.2648 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 0.9997 0.9997 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 0.4830 ( 5520 PWs) bands (ev): -25.0374 -25.0374 -23.7341 -23.7341 -23.6733 -23.6733 -23.6707 -23.6707 -23.1646 -23.1646 -23.1016 -23.1016 -13.1352 -13.1352 -13.0529 -13.0529 -9.0902 -9.0902 -7.4911 -7.4911 -7.2297 -7.2297 -6.4483 -6.4483 -5.9882 -5.9882 -5.6000 -5.6000 -5.4019 -5.4019 -5.3092 -5.3092 -4.5509 -4.5509 -4.4940 -4.4940 -4.0254 -4.0254 -3.7850 -3.7850 -3.6889 -3.6889 -3.6151 -3.6151 -3.5275 -3.5275 -3.0563 -3.0563 -3.0357 -3.0357 -2.8564 -2.8564 -0.4447 -0.4447 -0.3861 -0.3861 -0.0424 -0.0424 0.0616 0.0616 0.3738 0.3738 0.4560 0.4560 9.0811 9.0811 9.8547 9.8547 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 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 ( 5518 PWs) bands (ev): -25.0800 -25.0800 -23.7346 -23.7346 -23.7015 -23.7015 -23.6317 -23.6317 -23.1252 -23.1252 -23.0880 -23.0880 -13.2045 -13.2045 -13.0464 -13.0464 -9.0505 -9.0505 -7.3987 -7.3987 -7.1128 -7.1128 -6.6933 -6.6933 -5.9070 -5.9070 -5.6527 -5.6527 -5.3975 -5.3975 -5.2214 -5.2214 -4.8625 -4.8625 -4.2129 -4.2129 -4.0170 -4.0170 -3.8732 -3.8732 -3.7962 -3.7962 -3.6866 -3.6866 -3.4243 -3.4243 -3.0231 -3.0231 -2.9692 -2.9692 -2.8429 -2.8429 -0.3933 -0.3933 -0.2687 -0.2687 -0.1140 -0.1140 0.1129 0.1129 0.3908 0.3908 0.4242 0.4242 7.6101 7.6101 9.4575 9.4575 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 0.8542 0.8542 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 = 0.2000 0.3464 0.2415 ( 5517 PWs) bands (ev): -25.0658 -25.0658 -23.7268 -23.7268 -23.6953 -23.6953 -23.6498 -23.6498 -23.1335 -23.1335 -23.0961 -23.0961 -13.1955 -13.1955 -13.0507 -13.0507 -9.0323 -9.0323 -7.4049 -7.4049 -7.1253 -7.1253 -6.6916 -6.6916 -5.8880 -5.8880 -5.5573 -5.5573 -5.4563 -5.4563 -5.2910 -5.2910 -4.8699 -4.8699 -4.2261 -4.2261 -3.9899 -3.9899 -3.7937 -3.7937 -3.7134 -3.7134 -3.6799 -3.6799 -3.5898 -3.5898 -3.0230 -3.0230 -2.9569 -2.9569 -2.8596 -2.8596 -0.4197 -0.4197 -0.3122 -0.3122 -0.0831 -0.0831 0.1055 0.1055 0.3840 0.3840 0.4294 0.4294 7.9656 7.9656 9.6789 9.6789 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 0.9931 0.9931 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 0.4830 ( 5545 PWs) bands (ev): -25.0420 -25.0420 -23.7138 -23.7138 -23.6951 -23.6951 -23.6697 -23.6697 -23.1474 -23.1474 -23.1097 -23.1097 -13.1795 -13.1795 -13.0594 -13.0594 -9.0031 -9.0031 -7.4144 -7.4144 -7.1431 -7.1431 -6.6881 -6.6881 -5.8689 -5.8689 -5.5579 -5.5579 -5.4573 -5.4573 -5.2584 -5.2584 -4.8761 -4.8761 -4.2535 -4.2535 -3.9862 -3.9862 -3.9256 -3.9256 -3.6762 -3.6762 -3.6205 -3.6205 -3.5452 -3.5452 -3.0348 -3.0348 -2.9602 -2.9602 -2.8878 -2.8878 -0.4564 -0.4564 -0.3805 -0.3805 -0.0359 -0.0359 0.0881 0.0881 0.3764 0.3764 0.4345 0.4345 8.8806 8.8806 9.8470 9.8470 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 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 ( 5534 PWs) bands (ev): -25.0676 -25.0676 -23.7467 -23.7467 -23.7101 -23.7101 -23.6162 -23.6162 -23.1348 -23.1348 -23.0961 -23.0961 -13.0750 -13.0750 -13.0374 -13.0374 -9.3090 -9.3090 -7.5645 -7.5645 -7.0645 -7.0645 -6.6735 -6.6735 -5.7388 -5.7388 -5.6043 -5.6043 -5.3569 -5.3569 -5.2649 -5.2649 -4.9701 -4.9701 -4.0784 -4.0784 -3.9019 -3.9019 -3.8200 -3.8200 -3.7985 -3.7985 -3.7756 -3.7756 -3.3628 -3.3628 -3.0496 -3.0496 -3.0170 -3.0170 -2.8800 -2.8800 -0.3334 -0.3334 -0.3026 -0.3026 -0.2204 -0.2204 0.0478 0.0478 0.4242 0.4242 0.4922 0.4922 8.4437 8.4437 8.6750 8.6750 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 0.9985 0.9985 0.9861 0.9861 0.1443 0.1443 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 0.2415 ( 5522 PWs) bands (ev): -25.0535 -25.0535 -23.7391 -23.7391 -23.7025 -23.7025 -23.6353 -23.6353 -23.1432 -23.1432 -23.1043 -23.1043 -13.0712 -13.0712 -13.0372 -13.0372 -9.2879 -9.2879 -7.5779 -7.5779 -7.0671 -7.0671 -6.6788 -6.6788 -5.6322 -5.6322 -5.6061 -5.6061 -5.4155 -5.4155 -5.3361 -5.3361 -4.9704 -4.9704 -4.0845 -4.0845 -3.8279 -3.8279 -3.7966 -3.7966 -3.7678 -3.7678 -3.7062 -3.7062 -3.5349 -3.5349 -3.0374 -3.0374 -3.0155 -3.0155 -2.8941 -2.8941 -0.3590 -0.3590 -0.3101 -0.3101 -0.2171 -0.2171 0.0317 0.0317 0.4315 0.4315 0.4871 0.4871 8.7425 8.7425 8.9762 8.9762 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 0.9919 0.9919 0.1169 0.1169 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 0.4830 ( 5511 PWs) bands (ev): -25.0299 -25.0299 -23.7269 -23.7269 -23.6896 -23.6896 -23.6665 -23.6665 -23.1572 -23.1572 -23.1181 -23.1181 -13.0646 -13.0646 -13.0374 -13.0374 -9.2536 -9.2536 -7.5991 -7.5991 -7.0697 -7.0697 -6.6848 -6.6848 -5.6419 -5.6419 -5.5658 -5.5658 -5.4282 -5.4282 -5.3238 -5.3238 -4.9678 -4.9678 -4.0835 -4.0835 -3.9506 -3.9506 -3.7898 -3.7898 -3.7552 -3.7552 -3.5998 -3.5998 -3.5369 -3.5369 -3.0551 -3.0551 -3.0196 -3.0196 -2.9192 -2.9192 -0.4029 -0.4029 -0.3518 -0.3518 -0.1700 -0.1700 -0.0044 -0.0044 0.4489 0.4489 0.4728 0.4728 9.4858 9.4858 9.6999 9.6999 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 0.9996 0.9996 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2415 ( 5517 PWs) bands (ev): -25.0849 -25.0849 -23.7055 -23.7055 -23.6822 -23.6822 -23.6765 -23.6765 -23.1115 -23.1115 -23.0893 -23.0893 -13.3468 -13.3468 -13.1068 -13.1068 -8.5578 -8.5578 -7.2659 -7.2659 -7.0089 -7.0089 -6.7953 -6.7953 -6.1248 -6.1248 -5.5582 -5.5582 -5.4893 -5.4893 -5.2990 -5.2990 -5.0405 -5.0405 -4.2814 -4.2814 -4.1070 -4.1070 -3.7645 -3.7645 -3.7158 -3.7158 -3.6655 -3.6655 -3.6489 -3.6489 -2.9412 -2.9412 -2.9197 -2.9197 -2.8109 -2.8109 -0.4801 -0.4801 -0.3194 -0.3194 0.0822 0.0822 0.2287 0.2287 0.3105 0.3105 0.3211 0.3211 7.4375 7.4375 9.9211 9.9211 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 0.9959 0.9959 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 0.2309-0.4830 ( 5528 PWs) bands (ev): -25.0609 -25.0609 -23.7131 -23.7131 -23.6891 -23.6891 -23.6695 -23.6695 -23.1252 -23.1252 -23.1027 -23.1027 -13.3230 -13.3230 -13.1223 -13.1223 -8.5319 -8.5319 -7.2889 -7.2889 -7.0042 -7.0042 -6.8062 -6.8062 -6.0902 -6.0902 -5.5901 -5.5901 -5.4101 -5.4101 -5.2661 -5.2661 -5.0975 -5.0975 -4.2814 -4.2814 -4.0937 -4.0937 -4.0075 -4.0075 -3.6489 -3.6489 -3.6170 -3.6170 -3.5628 -3.5628 -2.9470 -2.9470 -2.9228 -2.9228 -2.8403 -2.8403 -0.4983 -0.4983 -0.4034 -0.4034 0.0957 0.0957 0.2309 0.2309 0.2793 0.2793 0.3517 0.3517 8.4376 8.4376 9.5773 9.5773 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 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 0.4619-0.2415 ( 5531 PWs) bands (ev): -25.0611 -25.0611 -23.7445 -23.7445 -23.6838 -23.6838 -23.6435 -23.6435 -23.1504 -23.1504 -23.0882 -23.0882 -13.1488 -13.1488 -13.0465 -13.0465 -9.1230 -9.1230 -7.4743 -7.4743 -7.2137 -7.2137 -6.4442 -6.4442 -6.0072 -6.0072 -5.6285 -5.6285 -5.4167 -5.4167 -5.3047 -5.3047 -4.5451 -4.5451 -4.4861 -4.4861 -3.8661 -3.8661 -3.8252 -3.8252 -3.7300 -3.7300 -3.6577 -3.6577 -3.5587 -3.5587 -3.0475 -3.0475 -3.0271 -3.0271 -2.8307 -2.8307 -0.4348 -0.4348 -0.2929 -0.2929 -0.1067 -0.1067 0.0966 0.0966 0.3717 0.3717 0.4604 0.4604 8.2031 8.2031 9.2467 9.2467 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 0.9720 0.9720 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 0.4619-0.4830 ( 5520 PWs) bands (ev): -25.0374 -25.0374 -23.7339 -23.7339 -23.6735 -23.6735 -23.6707 -23.6707 -23.1645 -23.1645 -23.1018 -23.1018 -13.1361 -13.1361 -13.0519 -13.0519 -9.0926 -9.0926 -7.4890 -7.4890 -7.2199 -7.2199 -6.4537 -6.4537 -6.0016 -6.0016 -5.5987 -5.5987 -5.4090 -5.4090 -5.2975 -5.2975 -4.5539 -4.5539 -4.4866 -4.4866 -4.0080 -4.0080 -3.7912 -3.7912 -3.6910 -3.6910 -3.6401 -3.6401 -3.5138 -3.5138 -3.0594 -3.0594 -3.0307 -3.0307 -2.8567 -2.8567 -0.4760 -0.4760 -0.3565 -0.3565 -0.0537 -0.0537 0.0716 0.0716 0.4090 0.4090 0.4238 0.4238 9.0681 9.0681 9.7941 9.7941 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 0.0000 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 -0.2446 ev ! total energy = -343.89923989 Ry Harris-Foulkes estimate = -343.89923989 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.55735208 Ry hartree contribution = 153.17693474 Ry xc contribution = -74.22280886 Ry ewald contribution = -167.29576202 Ry smearing contrib. (-TS) = -0.00025167 Ry convergence has been achieved in 12 iterations Writing output data file SixNF3x2.save init_run : 1.26s CPU 1.38s WALL ( 1 calls) electrons : 38.54s CPU 39.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 1.01s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.89s CPU 32.38s WALL ( 12 calls) sum_band : 5.92s CPU 5.97s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 0.62s CPU 0.64s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 475 calls) cegterg : 30.96s CPU 31.33s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.44s WALL ( 228 calls) addusdens : 0.54s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 22.20s CPU 22.52s WALL ( 826 calls) s_psi : 0.84s CPU 0.86s WALL ( 826 calls) g_psi : 0.04s CPU 0.04s WALL ( 579 calls) cdiaghg : 5.76s CPU 5.81s WALL ( 807 calls) cegterg:over : 0.99s CPU 0.96s WALL ( 579 calls) cegterg:upda : 0.67s CPU 0.71s WALL ( 579 calls) cegterg:last : 0.28s CPU 0.31s WALL ( 228 calls) cdiaghg:chol : 0.37s CPU 0.34s WALL ( 807 calls) cdiaghg:inve : 0.16s CPU 0.21s WALL ( 807 calls) cdiaghg:para : 0.36s CPU 0.37s WALL ( 1614 calls) Called by h_psi: h_psi:vloc : 19.95s CPU 20.26s WALL ( 826 calls) h_psi:vnl : 2.17s CPU 2.18s WALL ( 826 calls) add_vuspsi : 0.93s CPU 0.99s WALL ( 826 calls) General routines calbec : 1.66s CPU 1.63s WALL ( 1054 calls) fft : 0.17s CPU 0.15s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 22.46s CPU 22.88s WALL ( 182924 calls) interpolate : 0.05s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.66s CPU 6.81s WALL ( 183411 calls) PWSCF : 42.57s CPU 44.82s WALL This run was terminated on: 18: 2:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=