Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:32:44 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 28 20 6 1550 936 148 Max 29 21 7 1559 959 153 Sum 1041 749 221 56073 34241 5401 bravais-lattice index = 14 lattice parameter (alat) = 6.9986 a.u. unit-cell volume = 760.4877 (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)= 6.998600 celldm(2)= 1.000000 celldm(3)= 2.218496 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 2.218496 ) 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 0.450756 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Nb 13.00 92.90640 Nb( 1.00) Sb 5.00 121.76000 Sb( 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 0.1502519), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1502519), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1502519), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1502519), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1502519), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1502519), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1502519), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1502519), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1502519), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1502519), 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: 56073 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 34241 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 236, 52) NL pseudopotentials 0.30 Mb ( 118, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 236, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99478, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.5 secs total energy = -298.93858660 Ry Harris-Foulkes estimate = -299.62461976 Ry estimated scf accuracy < 0.84105242 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.2 secs total energy = -298.18840176 Ry Harris-Foulkes estimate = -301.10844991 Ry estimated scf accuracy < 11.29178782 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 4.3 total cpu time spent up to now is 10.9 secs total energy = -299.48575729 Ry Harris-Foulkes estimate = -299.53406333 Ry estimated scf accuracy < 0.12027030 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.9 secs total energy = -299.50885374 Ry Harris-Foulkes estimate = -299.51012976 Ry estimated scf accuracy < 0.00387773 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 15.2 secs total energy = -299.50992229 Ry Harris-Foulkes estimate = -299.51031342 Ry estimated scf accuracy < 0.00106576 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.0 secs total energy = -299.51004109 Ry Harris-Foulkes estimate = -299.51006459 Ry estimated scf accuracy < 0.00006229 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.4 total cpu time spent up to now is 19.2 secs total energy = -299.51006016 Ry Harris-Foulkes estimate = -299.51006699 Ry estimated scf accuracy < 0.00002373 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 20.8 secs total energy = -299.51006268 Ry Harris-Foulkes estimate = -299.51006285 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-10, avg # of iterations = 4.2 total cpu time spent up to now is 23.4 secs total energy = -299.51006298 Ry Harris-Foulkes estimate = -299.51006305 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 2.1 total cpu time spent up to now is 25.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4259 PWs) bands (ev): -42.2143 -42.2143 -42.2130 -42.2130 -19.8598 -19.8598 -19.8419 -19.8419 -17.7926 -17.7926 -17.7752 -17.7752 -17.7643 -17.7643 -17.7516 -17.7516 -0.4921 -0.4921 2.0505 2.0505 2.3656 2.3656 7.2057 7.2057 8.4084 8.4084 8.6058 8.6058 8.6881 8.6881 8.9160 8.9160 9.3898 9.3898 11.4807 11.4807 11.6974 11.6974 11.9074 11.9074 11.9280 11.9280 12.1583 12.1583 12.9813 12.9813 13.2092 13.2092 13.9741 13.9741 14.5204 14.5204 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 0.1503 ( 4278 PWs) bands (ev): -42.2145 -42.2145 -42.2130 -42.2130 -19.8594 -19.8594 -19.8424 -19.8424 -17.7914 -17.7914 -17.7750 -17.7750 -17.7645 -17.7645 -17.7528 -17.7528 -0.3862 -0.3862 1.2776 1.2776 3.3441 3.3441 6.9072 6.9072 7.2104 7.2104 8.6187 8.6187 8.7036 8.7036 9.3678 9.3678 10.7715 10.7715 11.0272 11.0272 11.3252 11.3252 12.2206 12.2206 12.4183 12.4183 12.8178 12.8178 12.9880 12.9880 13.2042 13.2042 14.1253 14.1253 14.1395 14.1395 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4259 PWs) bands (ev): -42.2133 -42.2133 -42.2120 -42.2120 -19.8635 -19.8635 -19.8472 -19.8472 -17.7976 -17.7976 -17.7825 -17.7825 -17.7743 -17.7743 -17.7522 -17.7522 -0.2558 -0.2558 2.1917 2.1917 2.5693 2.5693 6.2112 6.2112 8.3029 8.3029 8.6220 8.6220 8.8180 8.8180 9.3290 9.3290 9.6609 9.6609 10.8202 10.8202 11.3490 11.3490 11.3863 11.3863 11.6168 11.6168 12.7166 12.7166 12.8290 12.8290 13.8113 13.8113 14.0376 14.0376 14.6280 14.6280 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 0.0946 0.0946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1503 ( 4270 PWs) bands (ev): -42.2133 -42.2133 -42.2121 -42.2121 -19.8631 -19.8631 -19.8476 -19.8476 -17.7970 -17.7970 -17.7825 -17.7825 -17.7741 -17.7741 -17.7532 -17.7532 -0.1548 -0.1548 1.4852 1.4852 3.4431 3.4431 6.1875 6.1875 7.0953 7.0953 8.8247 8.8247 9.1528 9.1528 9.2807 9.2807 10.3282 10.3282 10.9508 10.9508 11.2214 11.2214 11.5311 11.5311 11.8775 11.8775 12.7374 12.7374 13.0301 13.0301 13.3723 13.3723 14.0660 14.0660 14.5853 14.5853 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 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4274 PWs) bands (ev): -42.2110 -42.2110 -42.2100 -42.2100 -19.8714 -19.8714 -19.8599 -19.8599 -17.8241 -17.8241 -17.8119 -17.8119 -17.7703 -17.7703 -17.7510 -17.7510 0.4305 0.4305 2.5969 2.5969 3.0604 3.0604 4.5760 4.5760 7.4351 7.4351 8.6145 8.6145 9.2655 9.2655 9.2947 9.2947 10.3446 10.3446 10.7324 10.7324 10.8618 10.8618 11.0221 11.0221 11.2477 11.2477 12.4307 12.4307 13.0045 13.0045 13.5000 13.5000 13.7061 13.7061 14.5736 14.5736 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 0.2857 0.1503 ( 4276 PWs) bands (ev): -42.2109 -42.2109 -42.2101 -42.2101 -19.8712 -19.8712 -19.8601 -19.8601 -17.8238 -17.8238 -17.8122 -17.8122 -17.7697 -17.7697 -17.7515 -17.7515 0.5168 0.5168 2.0641 2.0641 3.6318 3.6318 4.5634 4.5634 7.3845 7.3845 8.4548 8.4548 9.1412 9.1412 9.2735 9.2735 10.3840 10.3840 10.5519 10.5519 10.8555 10.8555 11.2233 11.2233 11.6756 11.6756 12.4720 12.4720 12.8485 12.8485 13.1666 13.1666 14.0861 14.0861 14.7025 14.7025 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 0.4286-0.0000 ( 4290 PWs) bands (ev): -42.2091 -42.2091 -42.2085 -42.2085 -19.8763 -19.8763 -19.8721 -19.8721 -17.8446 -17.8446 -17.8401 -17.8401 -17.7594 -17.7594 -17.7524 -17.7524 1.5060 1.5060 2.8538 2.8538 3.1636 3.1636 3.5243 3.5243 6.8694 6.8694 7.4739 7.4739 9.7498 9.7498 10.1004 10.1004 10.1596 10.1596 10.6246 10.6246 11.0740 11.0740 11.3029 11.3029 11.3904 11.3904 11.7971 11.7971 12.7198 12.7198 13.1228 13.1228 13.7677 13.7677 14.1837 14.1837 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 0.0765 0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1503 ( 4277 PWs) bands (ev): -42.2089 -42.2089 -42.2085 -42.2085 -19.8762 -19.8762 -19.8722 -19.8722 -17.8446 -17.8446 -17.8402 -17.8402 -17.7591 -17.7591 -17.7525 -17.7525 1.5714 1.5714 2.7961 2.7961 3.0194 3.0194 3.5561 3.5561 7.2798 7.2798 7.7612 7.7612 9.1967 9.1967 9.7263 9.7263 10.0168 10.0168 10.1423 10.1423 11.2278 11.2278 11.3781 11.3781 11.5500 11.5500 11.9042 11.9042 13.1078 13.1078 13.5045 13.5045 14.0305 14.0305 14.4049 14.4049 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 ( 4273 PWs) bands (ev): -42.2123 -42.2123 -42.2111 -42.2111 -19.8670 -19.8670 -19.8522 -19.8522 -17.7965 -17.7965 -17.7947 -17.7947 -17.7808 -17.7808 -17.7572 -17.7572 -0.0247 -0.0247 2.3320 2.3320 2.7532 2.7532 5.8925 5.8925 7.7890 7.7890 8.7110 8.7110 8.8508 8.8508 9.3607 9.3607 9.3910 9.3910 10.7628 10.7628 11.2431 11.2431 11.3832 11.3832 11.7332 11.7332 12.3866 12.3866 12.5863 12.5863 13.5880 13.5880 14.3860 14.3860 14.8807 14.8807 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1503 ( 4269 PWs) bands (ev): -42.2123 -42.2123 -42.2111 -42.2111 -19.8667 -19.8667 -19.8525 -19.8525 -17.7962 -17.7962 -17.7946 -17.7946 -17.7803 -17.7803 -17.7581 -17.7581 0.0715 0.0715 1.6838 1.6838 3.5345 3.5345 5.8928 5.8928 7.0380 7.0380 8.4251 8.4251 9.2011 9.2011 9.6326 9.6326 9.9753 9.9753 10.5497 10.5497 10.8056 10.8056 11.6210 11.6210 12.2820 12.2820 12.5334 12.5334 12.7541 12.7541 12.8305 12.8305 14.4320 14.4320 14.6623 14.6624 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4272 PWs) bands (ev): -42.2099 -42.2099 -42.2090 -42.2090 -19.8748 -19.8748 -19.8642 -19.8642 -17.8245 -17.8245 -17.8163 -17.8163 -17.7786 -17.7786 -17.7590 -17.7590 0.6459 0.6459 2.7301 2.7301 3.1819 3.1819 4.6615 4.6615 7.6580 7.6580 8.0303 8.0303 8.6684 8.6684 9.3990 9.3990 9.7970 9.7970 10.2837 10.2837 10.9738 10.9738 11.3731 11.3731 11.6055 11.6055 11.9676 11.9676 12.9353 12.9353 13.1504 13.1504 13.8604 13.8604 14.9015 14.9015 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 0.1503 ( 4270 PWs) bands (ev): -42.2099 -42.2099 -42.2090 -42.2090 -19.8746 -19.8746 -19.8644 -19.8644 -17.8243 -17.8243 -17.8165 -17.8165 -17.7779 -17.7779 -17.7595 -17.7595 0.7288 0.7288 2.2344 2.2344 3.7029 3.7029 4.6475 4.6475 7.3346 7.3346 8.2088 8.2088 8.7683 8.7683 9.3327 9.3327 10.0327 10.0327 10.3662 10.3662 10.4717 10.4717 11.3836 11.3836 11.5987 11.5987 12.2409 12.2409 12.6822 12.6822 13.2119 13.2119 14.2384 14.2384 15.0136 15.0136 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 0.5680 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4281 PWs) bands (ev): -42.2078 -42.2078 -42.2076 -42.2076 -19.8799 -19.8799 -19.8756 -19.8756 -17.8457 -17.8457 -17.8422 -17.8422 -17.7682 -17.7682 -17.7602 -17.7602 1.6945 1.6945 2.9817 2.9817 3.2746 3.2746 3.6375 3.6375 7.1320 7.1320 7.6151 7.6151 8.6901 8.6901 9.5720 9.5720 10.0684 10.0684 10.2787 10.2787 10.9780 10.9780 11.0904 11.0904 11.2588 11.2588 11.4372 11.4372 13.2499 13.2499 13.6659 13.6659 13.8541 13.8541 14.5010 14.5010 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 0.1503 ( 4275 PWs) bands (ev): -42.2079 -42.2079 -42.2075 -42.2075 -19.8799 -19.8799 -19.8756 -19.8756 -17.8457 -17.8457 -17.8423 -17.8423 -17.7679 -17.7679 -17.7604 -17.7604 1.7588 1.7588 2.8971 2.8971 3.2021 3.2021 3.6418 3.6418 7.4990 7.4990 7.9079 7.9079 8.3417 8.3417 9.1985 9.1985 9.9678 9.9678 10.3895 10.3895 10.7813 10.7813 10.9725 10.9725 11.3935 11.3935 11.8039 11.8039 13.1032 13.1032 13.4851 13.4851 14.0854 14.0854 14.4208 14.4208 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 ( 4255 PWs) bands (ev): -42.2075 -42.2075 -42.2066 -42.2066 -19.8825 -19.8825 -19.8745 -19.8745 -17.8365 -17.8365 -17.8338 -17.8338 -17.7847 -17.7847 -17.7691 -17.7691 1.2683 1.2683 3.0942 3.0942 3.4388 3.4388 4.5584 4.5584 6.9332 6.9332 8.3297 8.3297 8.3676 8.3676 8.7259 8.7259 9.4937 9.4937 10.0546 10.0546 10.5324 10.5324 10.8078 10.8078 11.1262 11.1262 11.7067 11.7067 12.9825 12.9825 13.3902 13.3902 14.4592 14.4592 14.8339 14.8339 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 0.1503 ( 4263 PWs) bands (ev): -42.2074 -42.2074 -42.2068 -42.2068 -19.8824 -19.8824 -19.8746 -19.8746 -17.8365 -17.8365 -17.8339 -17.8339 -17.7842 -17.7842 -17.7695 -17.7695 1.3417 1.3417 2.6919 2.6919 3.8290 3.8290 4.5581 4.5581 6.5852 6.5852 8.5117 8.5117 8.6940 8.6940 9.0393 9.0393 9.6785 9.6785 9.9270 9.9270 10.0776 10.0776 10.3018 10.3018 11.2665 11.2665 11.8506 11.8506 13.3174 13.3174 13.3779 13.3779 14.3454 14.3454 14.3918 14.3918 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 ( 4259 PWs) bands (ev): -42.2054 -42.2054 -42.2051 -42.2051 -19.8880 -19.8880 -19.8841 -19.8841 -17.8544 -17.8544 -17.8529 -17.8529 -17.7796 -17.7796 -17.7728 -17.7728 2.2263 2.2263 3.2922 3.2922 3.5480 3.5480 3.8809 3.8809 7.3239 7.3239 7.7318 7.7318 7.8419 7.8419 8.6981 8.6981 9.4546 9.4546 9.7801 9.7801 10.3887 10.3887 10.5713 10.5713 10.8377 10.8377 11.0518 11.0518 13.6486 13.6486 14.1229 14.1229 14.1897 14.1897 14.6826 14.6826 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 0.1503 ( 4265 PWs) bands (ev): -42.2054 -42.2054 -42.2052 -42.2052 -19.8879 -19.8879 -19.8841 -19.8841 -17.8544 -17.8544 -17.8530 -17.8530 -17.7795 -17.7795 -17.7728 -17.7728 2.2878 2.2878 3.1715 3.1715 3.6288 3.6288 3.8335 3.8335 6.9044 6.9044 7.8601 7.8601 8.3912 8.3912 8.6787 8.6787 9.4554 9.4554 9.8218 9.8218 10.1725 10.1725 10.3261 10.3261 11.1059 11.1059 11.3964 11.3964 13.4108 13.4108 13.7672 13.7672 14.0000 14.0000 14.3032 14.3032 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 ( 4261 PWs) bands (ev): -42.2034 -42.2034 -42.2034 -42.2034 -19.8939 -19.8939 -19.8920 -19.8920 -17.8677 -17.8677 -17.8669 -17.8669 -17.7807 -17.7807 -17.7779 -17.7779 2.9837 2.9837 3.5280 3.5280 3.7825 3.7825 3.8613 3.8613 6.8177 6.8177 7.2677 7.2677 8.1273 8.1273 8.1849 8.1849 9.3341 9.3341 9.5751 9.5751 10.0557 10.0557 10.1758 10.1758 10.5180 10.5180 10.6152 10.6152 13.9046 13.9046 14.1840 14.1840 14.5107 14.5107 14.5488 14.5488 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 0.1503 ( 4267 PWs) bands (ev): -42.2035 -42.2035 -42.2034 -42.2034 -19.8939 -19.8939 -19.8920 -19.8920 -17.8677 -17.8677 -17.8669 -17.8669 -17.7807 -17.7807 -17.7779 -17.7779 3.0396 3.0396 3.4733 3.4733 3.8284 3.8284 3.8613 3.8613 6.4595 6.4595 7.1936 7.1936 8.1399 8.1399 8.4088 8.4088 9.4210 9.4210 9.5829 9.5829 10.0099 10.0099 10.1701 10.1701 10.9487 10.9487 11.0277 11.0277 13.9330 13.9330 13.9689 13.9689 14.1048 14.1048 14.1299 14.1299 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 12.6859 ev ! total energy = -299.51006300 Ry Harris-Foulkes estimate = -299.51006301 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.15916379 Ry hartree contribution = 64.33448412 Ry xc contribution = -75.69062419 Ry ewald contribution = -200.99456222 Ry smearing contrib. (-TS) = -0.00019692 Ry convergence has been achieved in 10 iterations Writing output data file NbGeSb.save init_run : 1.20s CPU 1.29s WALL ( 1 calls) electrons : 20.81s CPU 21.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.00s CPU 17.44s WALL ( 10 calls) sum_band : 2.98s CPU 3.02s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.80s CPU 0.82s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 420 calls) cegterg : 16.08s CPU 16.40s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.89s WALL ( 200 calls) addusdens : 0.46s CPU 0.46s WALL ( 10 calls) Called by *egterg: h_psi : 9.16s CPU 9.40s WALL ( 852 calls) s_psi : 0.88s CPU 0.87s WALL ( 852 calls) g_psi : 0.02s CPU 0.03s WALL ( 632 calls) cdiaghg : 4.90s CPU 4.92s WALL ( 832 calls) cegterg:over : 0.57s CPU 0.62s WALL ( 632 calls) cegterg:upda : 0.60s CPU 0.54s WALL ( 632 calls) cegterg:last : 0.17s CPU 0.17s WALL ( 200 calls) cdiaghg:chol : 0.36s CPU 0.29s WALL ( 832 calls) cdiaghg:inve : 0.17s CPU 0.18s WALL ( 832 calls) cdiaghg:para : 0.28s CPU 0.29s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 6.90s CPU 7.15s WALL ( 852 calls) h_psi:vnl : 2.23s CPU 2.22s WALL ( 852 calls) add_vuspsi : 1.10s CPU 1.06s WALL ( 852 calls) General routines calbec : 1.45s CPU 1.48s WALL ( 1052 calls) fft : 0.06s CPU 0.08s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 7.43s CPU 7.69s WALL ( 144056 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.10s CPU 4.22s WALL ( 144465 calls) PWSCF : 25.03s CPU 26.59s WALL This run was terminated on: 18:33:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=