Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:16: 9 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 25 18 5 1329 798 127 Max 26 19 6 1336 821 134 Sum 933 665 193 47953 29185 4643 bravais-lattice index = 14 lattice parameter (alat) = 6.5967 a.u. unit-cell volume = 649.5754 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.596655 celldm(2)= 1.000000 celldm(3)= 2.262862 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.262862 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.441918 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) Nb 13.00 92.90640 Nb( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1473061), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1473061), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1473061), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1473061), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1473061), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1473061), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1473061), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1473061), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1473061), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1473061), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 47953 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 29185 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 196, 52) NL pseudopotentials 0.25 Mb ( 98, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1332) G-vector shells 0.00 Mb ( 648) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 196, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99579, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -300.03374149 Ry Harris-Foulkes estimate = -300.16284935 Ry estimated scf accuracy < 0.19003208 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 4.0 total cpu time spent up to now is 9.3 secs total energy = -299.86612412 Ry Harris-Foulkes estimate = -300.39632756 Ry estimated scf accuracy < 1.99453414 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.7 secs total energy = -300.12528102 Ry Harris-Foulkes estimate = -300.13145865 Ry estimated scf accuracy < 0.01981554 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 13.8 secs total energy = -300.12679239 Ry Harris-Foulkes estimate = -300.13217474 Ry estimated scf accuracy < 0.01398062 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 2.5 total cpu time spent up to now is 15.5 secs total energy = -300.12916752 Ry Harris-Foulkes estimate = -300.12916554 Ry estimated scf accuracy < 0.00004137 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-08, avg # of iterations = 5.3 total cpu time spent up to now is 18.7 secs total energy = -300.12923991 Ry Harris-Foulkes estimate = -300.12925090 Ry estimated scf accuracy < 0.00002998 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.4 total cpu time spent up to now is 20.4 secs total energy = -300.12924435 Ry Harris-Foulkes estimate = -300.12924442 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 4.3 total cpu time spent up to now is 22.9 secs total energy = -300.12924456 Ry Harris-Foulkes estimate = -300.12924456 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 2.2 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3633 PWs) bands (ev): -41.2017 -41.2017 -41.2006 -41.2006 -18.7731 -18.7731 -18.7621 -18.7621 -16.7076 -16.7076 -16.6796 -16.6796 -16.6506 -16.6506 -16.6469 -16.6469 0.0506 0.0506 1.9164 1.9164 2.9159 2.9159 8.7392 8.7392 9.3494 9.3494 10.1989 10.1989 10.3608 10.3608 10.3925 10.3925 11.1201 11.1201 11.7294 11.7294 11.9132 11.9132 12.9017 12.9017 13.2441 13.2441 13.3540 13.3540 14.6140 14.6140 14.6299 14.6299 14.8220 14.8220 15.1355 15.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1473 ( 3653 PWs) bands (ev): -41.2015 -41.2015 -41.2011 -41.2011 -18.7705 -18.7705 -18.7648 -18.7648 -16.7008 -16.7008 -16.6865 -16.6865 -16.6498 -16.6498 -16.6477 -16.6477 0.2317 0.2317 1.3508 1.3508 3.4325 3.4325 7.8221 7.8221 10.2741 10.2741 10.5211 10.5211 10.5414 10.5414 10.6228 10.6228 10.9835 10.9835 11.2864 11.2864 11.4508 11.4508 13.1844 13.1844 13.7574 13.7574 13.9754 13.9754 14.0530 14.0530 14.6732 14.6732 14.7759 14.7759 15.3790 15.3790 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 0.3216 0.3216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3663 PWs) bands (ev): -41.1999 -41.1999 -41.1991 -41.1991 -18.7797 -18.7797 -18.7698 -18.7698 -16.7117 -16.7117 -16.6885 -16.6885 -16.6636 -16.6636 -16.6579 -16.6579 0.2945 0.2945 2.1002 2.1002 3.0658 3.0658 8.6625 8.6625 8.8287 8.8287 8.9779 8.9779 10.5717 10.5717 10.6507 10.6507 11.0313 11.0313 11.6489 11.6489 12.0017 12.0017 12.8449 12.8449 13.0240 13.0240 13.6065 13.6065 13.9429 13.9429 14.5469 14.5469 15.0188 15.0188 15.1713 15.1713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1473 ( 3653 PWs) bands (ev): -41.1997 -41.1997 -41.1991 -41.1991 -18.7774 -18.7774 -18.7721 -18.7721 -16.7062 -16.7062 -16.6939 -16.6939 -16.6624 -16.6624 -16.6593 -16.6593 0.4616 0.4616 1.5831 1.5831 3.5080 3.5080 7.9281 7.9281 8.8918 8.8918 9.7378 9.7378 10.7098 10.7098 10.7700 10.7700 11.0891 11.0891 11.3381 11.3381 11.6353 11.6353 13.1382 13.1382 13.3174 13.3174 13.7060 13.7060 14.0565 14.0565 14.0943 14.0943 15.3067 15.3067 15.3622 15.3622 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 0.9541 0.9541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3630 PWs) bands (ev): -41.1950 -41.1950 -41.1947 -41.1947 -18.7948 -18.7948 -18.7880 -18.7880 -16.7430 -16.7430 -16.7322 -16.7322 -16.6681 -16.6681 -16.6584 -16.6584 0.9864 0.9864 2.6544 2.6544 3.2922 3.2922 6.7586 6.7586 7.6931 7.6931 9.5127 9.5127 10.3114 10.3114 10.9984 10.9984 11.1395 11.1395 11.3700 11.3700 12.0874 12.0874 12.2548 12.2548 12.2729 12.2729 13.6615 13.6615 14.3313 14.3313 14.6512 14.6512 14.8722 14.8722 15.5981 15.5981 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1473 ( 3648 PWs) bands (ev): -41.1951 -41.1951 -41.1949 -41.1949 -18.7934 -18.7934 -18.7895 -18.7895 -16.7410 -16.7410 -16.7344 -16.7344 -16.6657 -16.6657 -16.6607 -16.6607 1.1117 1.1117 2.2595 2.2595 3.5397 3.5397 6.7058 6.7058 8.1336 8.1336 9.1850 9.1850 10.1784 10.1784 11.1411 11.1411 11.2594 11.2594 11.3022 11.3022 11.5698 11.5698 12.2656 12.2656 12.7472 12.7472 13.6971 13.6971 14.0888 14.0888 14.7166 14.7166 15.2846 15.2846 15.6467 15.6467 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 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3644 PWs) bands (ev): -41.1916 -41.1916 -41.1914 -41.1914 -18.8068 -18.8068 -18.8044 -18.8044 -16.7752 -16.7752 -16.7718 -16.7718 -16.6599 -16.6599 -16.6559 -16.6559 1.9889 1.9889 2.9557 2.9557 3.5958 3.5958 4.9625 4.9625 7.6084 7.6084 8.6165 8.6165 10.7227 10.7227 11.1931 11.1931 11.2444 11.2444 11.4319 11.4319 11.8456 11.8456 11.9840 11.9840 12.0619 12.0619 13.0526 13.0526 14.7890 14.7890 15.2967 15.2967 15.7965 15.7965 16.3678 16.3678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1473 ( 3659 PWs) bands (ev): -41.1917 -41.1917 -41.1915 -41.1915 -18.8063 -18.8063 -18.8049 -18.8049 -16.7748 -16.7748 -16.7726 -16.7726 -16.6588 -16.6588 -16.6567 -16.6567 2.0518 2.0518 2.9508 2.9508 3.4584 3.4584 4.8964 4.8964 8.1015 8.1015 8.9404 8.9404 10.0029 10.0029 10.8964 10.8964 11.1276 11.1276 11.2757 11.2757 11.6195 11.6195 12.1283 12.1283 12.4293 12.4293 13.2714 13.2714 15.0054 15.0054 15.4759 15.4759 15.5908 15.5908 15.9467 15.9467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3649 PWs) bands (ev): -41.1978 -41.1978 -41.1971 -41.1971 -18.7860 -18.7860 -18.7771 -18.7771 -16.7098 -16.7098 -16.6871 -16.6871 -16.6822 -16.6822 -16.6788 -16.6788 0.5274 0.5274 2.2866 2.2866 3.1848 3.1848 8.6406 8.6406 8.6659 8.6659 9.1610 9.1610 9.5555 9.5555 9.8588 9.8588 11.1098 11.1098 11.7335 11.7335 12.0231 12.0231 12.7037 12.7037 12.9893 12.9893 13.6303 13.6303 13.6928 13.6928 14.2981 14.2981 15.4103 15.4103 16.1323 16.1323 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 0.9998 0.9998 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1473 ( 3667 PWs) bands (ev): -41.1979 -41.1979 -41.1973 -41.1973 -18.7840 -18.7840 -18.7791 -18.7791 -16.7048 -16.7048 -16.6929 -16.6929 -16.6813 -16.6813 -16.6790 -16.6790 0.6810 0.6810 1.8100 1.8100 3.5685 3.5685 8.0794 8.0794 8.6454 8.6454 9.6402 9.6402 9.8769 9.8769 10.1157 10.1157 11.1868 11.1868 11.2682 11.2682 11.8441 11.8441 12.3554 12.3554 13.2273 13.2273 13.4485 13.4485 14.1095 14.1095 14.5478 14.5478 15.6451 15.6451 15.6966 15.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3648 PWs) bands (ev): -41.1934 -41.1934 -41.1928 -41.1928 -18.8006 -18.8006 -18.7944 -18.7944 -16.7394 -16.7394 -16.7315 -16.7315 -16.6878 -16.6878 -16.6771 -16.6771 1.1844 1.1844 2.8487 2.8487 3.3416 3.3416 6.9417 6.9417 7.9935 7.9935 9.4179 9.4179 9.7471 9.7471 10.0021 10.0021 10.5448 10.5448 11.5317 11.5317 11.5697 11.5697 12.1228 12.1228 12.7550 12.7550 13.1790 13.1790 14.1986 14.1986 15.0467 15.0467 15.4787 15.4787 15.7731 15.7731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1473 ( 3630 PWs) bands (ev): -41.1932 -41.1932 -41.1927 -41.1927 -18.7993 -18.7993 -18.7957 -18.7957 -16.7380 -16.7380 -16.7330 -16.7330 -16.6852 -16.6852 -16.6795 -16.6795 1.2984 1.2984 2.4681 2.4681 3.5839 3.5839 6.8781 6.8781 8.3697 8.3697 9.0286 9.0286 9.8527 9.8527 10.3304 10.3304 10.5730 10.5730 11.4916 11.4916 11.5663 11.5663 11.8364 11.8364 12.4851 12.4851 13.0310 13.0310 14.4716 14.4716 15.1890 15.1890 15.5807 15.5807 15.7192 15.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3635 PWs) bands (ev): -41.1897 -41.1897 -41.1894 -41.1894 -18.8122 -18.8122 -18.8100 -18.8100 -16.7737 -16.7737 -16.7711 -16.7711 -16.6773 -16.6773 -16.6730 -16.6730 2.1227 2.1227 3.0089 3.0089 3.8030 3.8030 5.1761 5.1761 7.8065 7.8065 8.5736 8.5736 10.5730 10.5730 10.7567 10.7567 10.7885 10.7885 11.2339 11.2339 11.2566 11.2566 11.6417 11.6417 12.1168 12.1168 12.2092 12.2092 15.1464 15.1464 15.5635 15.5635 15.9706 15.9706 16.0708 16.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1473 ( 3651 PWs) bands (ev): -41.1898 -41.1898 -41.1896 -41.1896 -18.8119 -18.8119 -18.8104 -18.8104 -16.7735 -16.7735 -16.7717 -16.7717 -16.6763 -16.6763 -16.6737 -16.6737 2.1810 2.1810 3.0055 3.0055 3.6801 3.6801 5.0992 5.0992 8.2483 8.2483 8.9068 8.9068 9.7662 9.7662 10.4157 10.4157 10.8303 10.8303 11.2772 11.2772 11.5370 11.5370 11.7489 11.7489 11.9123 11.9123 12.6291 12.6291 14.7387 14.7387 15.2521 15.2521 15.7099 15.7099 15.9037 15.9037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3650 PWs) bands (ev): -41.1891 -41.1891 -41.1886 -41.1886 -18.8141 -18.8141 -18.8098 -18.8098 -16.7490 -16.7490 -16.7481 -16.7481 -16.7117 -16.7117 -16.7004 -16.7004 1.7300 1.7300 3.3694 3.3694 3.4383 3.4383 7.1248 7.1248 8.2104 8.2104 8.7506 8.7506 8.8785 8.8785 8.9488 8.9488 10.8591 10.8591 11.2720 11.2720 11.3918 11.3918 11.6751 11.6751 11.8970 11.8970 12.2945 12.2945 14.4848 14.4848 15.6334 15.6334 15.7324 15.7324 16.5096 16.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1473 ( 3635 PWs) bands (ev): -41.1889 -41.1889 -41.1886 -41.1886 -18.8133 -18.8133 -18.8106 -18.8106 -16.7491 -16.7491 -16.7485 -16.7485 -16.7088 -16.7088 -16.7028 -16.7028 1.8135 1.8135 3.0210 3.0210 3.6707 3.6707 7.1343 7.1343 7.7192 7.7192 8.7407 8.7407 9.3479 9.3479 9.7843 9.7843 10.5541 10.5541 11.2987 11.2987 11.3648 11.3648 11.4168 11.4168 11.5476 11.5476 12.3104 12.3104 14.8339 14.8339 14.9262 14.9262 15.7461 15.7461 16.0290 16.0290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3653 PWs) bands (ev): -41.1856 -41.1856 -41.1854 -41.1854 -18.8251 -18.8251 -18.8233 -18.8233 -16.7798 -16.7798 -16.7789 -16.7789 -16.7052 -16.7052 -16.7011 -16.7011 2.4678 2.4678 3.1097 3.1097 4.4161 4.4161 5.7720 5.7720 8.1598 8.1598 8.3302 8.3302 8.8372 8.8372 10.0282 10.0282 10.1445 10.1445 10.9630 10.9630 11.1667 11.1667 11.2270 11.2270 11.4314 11.4314 11.6943 11.6943 15.2757 15.2757 15.9186 15.9186 16.0949 16.0949 16.1912 16.1912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1473 ( 3636 PWs) bands (ev): -41.1855 -41.1855 -41.1852 -41.1852 -18.8248 -18.8248 -18.8235 -18.8235 -16.7798 -16.7798 -16.7790 -16.7790 -16.7043 -16.7043 -16.7018 -16.7018 2.5141 2.5141 3.1136 3.1136 4.3271 4.3271 5.6909 5.6909 8.1069 8.1069 8.2927 8.2927 9.2454 9.2454 9.9456 9.9456 10.2166 10.2166 10.6638 10.6638 11.2493 11.2493 11.4293 11.4293 11.5816 11.5816 11.8404 11.8404 14.7647 14.7647 15.1462 15.1462 15.6602 15.6602 16.1280 16.1280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3656 PWs) bands (ev): -41.1822 -41.1822 -41.1820 -41.1820 -18.8358 -18.8358 -18.8350 -18.8350 -16.7984 -16.7984 -16.7982 -16.7982 -16.7116 -16.7116 -16.7100 -16.7100 2.8637 2.8637 3.1035 3.1035 5.3869 5.3869 6.2958 6.2958 7.6566 7.6566 8.0926 8.0926 8.1494 8.1494 8.5690 8.5690 10.0185 10.0185 10.4749 10.4749 11.0224 11.0224 11.0486 11.0486 11.5362 11.5362 11.6276 11.6276 15.7809 15.7809 16.2045 16.2045 16.2668 16.2668 16.4102 16.4102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1473 ( 3647 PWs) bands (ev): -41.1821 -41.1821 -41.1820 -41.1820 -18.8357 -18.8357 -18.8351 -18.8351 -16.7983 -16.7983 -16.7982 -16.7982 -16.7113 -16.7113 -16.7103 -16.7103 2.8951 2.8951 3.1206 3.1206 5.3342 5.3342 6.3157 6.3157 7.2109 7.2109 8.0875 8.0875 8.3114 8.3114 8.3714 8.3714 10.7295 10.7295 10.9204 10.9204 11.1458 11.1458 11.2118 11.2118 11.4408 11.4408 11.5190 11.5190 15.1348 15.1348 15.2802 15.2802 15.8529 15.8529 16.1015 16.1015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7472 ev ! total energy = -300.12924456 Ry Harris-Foulkes estimate = -300.12924456 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.38209799 Ry hartree contribution = 47.52847791 Ry xc contribution = -72.94781260 Ry ewald contribution = -224.32775625 Ry smearing contrib. (-TS) = -0.00005563 Ry convergence has been achieved in 9 iterations Writing output data file NbSiAs.save init_run : 0.92s CPU 1.00s WALL ( 1 calls) electrons : 20.90s CPU 21.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.73s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.27s CPU 17.65s WALL ( 10 calls) sum_band : 2.95s CPU 2.99s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.65s CPU 0.69s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 420 calls) cegterg : 16.44s CPU 16.71s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.88s WALL ( 200 calls) addusdens : 0.40s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 9.40s CPU 9.81s WALL ( 861 calls) s_psi : 0.85s CPU 0.84s WALL ( 861 calls) g_psi : 0.02s CPU 0.02s WALL ( 641 calls) cdiaghg : 5.34s CPU 5.06s WALL ( 821 calls) cegterg:over : 0.54s CPU 0.56s WALL ( 641 calls) cegterg:upda : 0.37s CPU 0.46s WALL ( 641 calls) cegterg:last : 0.12s CPU 0.15s WALL ( 201 calls) cdiaghg:chol : 0.22s CPU 0.30s WALL ( 821 calls) cdiaghg:inve : 0.15s CPU 0.18s WALL ( 821 calls) cdiaghg:para : 0.28s CPU 0.31s WALL ( 1642 calls) Called by h_psi: h_psi:vloc : 7.30s CPU 7.72s WALL ( 861 calls) h_psi:vnl : 2.10s CPU 2.07s WALL ( 861 calls) add_vuspsi : 1.02s CPU 1.02s WALL ( 861 calls) General routines calbec : 1.39s CPU 1.33s WALL ( 1061 calls) fft : 0.07s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 8.01s CPU 8.47s WALL ( 144368 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.73s CPU 3.90s WALL ( 144752 calls) PWSCF : 24.69s CPU 26.43s WALL This run was terminated on: 13:16:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=