Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 2 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 26 18 5 1376 835 129 Max 27 19 6 1389 853 140 Sum 949 681 197 49723 30379 4799 bravais-lattice index = 14 lattice parameter (alat) = 6.7121 a.u. unit-cell volume = 676.7109 (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)= 6.712118 celldm(2)= 1.000000 celldm(3)= 2.237816 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 2.237816 ) 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 0.446864 ) 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 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. # 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 Ge 4.00 72.64000 Ge( 1.00) As 5.00 74.92160 As( 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 0.1489547), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1489547), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1489547), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1489547), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1489547), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1489547), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1489547), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1489547), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1489547), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1489547), 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: 49723 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 30379 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 200, 52) NL pseudopotentials 0.19 Mb ( 100, 124) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1378) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 200, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99549, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -299.77729801 Ry Harris-Foulkes estimate = -300.57676180 Ry estimated scf accuracy < 0.96805650 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 4.0 total cpu time spent up to now is 6.7 secs total energy = -298.84706266 Ry Harris-Foulkes estimate = -302.54869735 Ry estimated scf accuracy < 14.90620850 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 4.3 total cpu time spent up to now is 9.2 secs total energy = -300.44779252 Ry Harris-Foulkes estimate = -300.48050081 Ry estimated scf accuracy < 0.08950363 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.9 secs total energy = -300.46311895 Ry Harris-Foulkes estimate = -300.46403289 Ry estimated scf accuracy < 0.00352889 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-06, avg # of iterations = 4.5 total cpu time spent up to now is 13.1 secs total energy = -300.46382718 Ry Harris-Foulkes estimate = -300.46440798 Ry estimated scf accuracy < 0.00214265 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 2.1 total cpu time spent up to now is 14.5 secs total energy = -300.46399819 Ry Harris-Foulkes estimate = -300.46404744 Ry estimated scf accuracy < 0.00014383 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.3 total cpu time spent up to now is 16.4 secs total energy = -300.46404024 Ry Harris-Foulkes estimate = -300.46405645 Ry estimated scf accuracy < 0.00007270 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 17.7 secs total energy = -300.46404537 Ry Harris-Foulkes estimate = -300.46404618 Ry estimated scf accuracy < 0.00000273 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 3.5 total cpu time spent up to now is 20.1 secs total energy = -300.46404637 Ry Harris-Foulkes estimate = -300.46404649 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-10, avg # of iterations = 2.1 total cpu time spent up to now is 21.6 secs total energy = -300.46404641 Ry Harris-Foulkes estimate = -300.46404642 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 3.8 total cpu time spent up to now is 23.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3817 PWs) bands (ev): -41.7564 -41.7564 -41.7517 -41.7517 -19.4361 -19.4361 -19.3975 -19.3975 -17.4269 -17.4269 -17.3478 -17.3478 -17.3116 -17.3116 -17.2887 -17.2887 -0.7647 -0.7647 1.7775 1.7775 1.8280 1.8280 7.5257 7.5257 8.5359 8.5359 8.5605 8.5605 8.6476 8.6476 8.7944 8.7944 9.5585 9.5585 12.0176 12.0176 12.0381 12.0381 12.1831 12.1831 12.2332 12.2332 12.7600 12.7600 13.6444 13.6444 13.9669 13.9669 14.9681 14.9681 15.2592 15.2592 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 0.1490 ( 3837 PWs) bands (ev): -41.7566 -41.7566 -41.7518 -41.7518 -19.4356 -19.4356 -19.3980 -19.3980 -17.4259 -17.4259 -17.3490 -17.3490 -17.3115 -17.3115 -17.2888 -17.2888 -0.6533 -0.6533 0.9446 0.9446 2.7540 2.7540 7.1051 7.1051 7.5317 7.5317 8.5743 8.5743 8.6639 8.6639 9.5379 9.5379 10.7136 10.7136 11.4676 11.4676 11.6269 11.6269 12.7740 12.7740 12.8374 12.8374 13.0257 13.0257 13.6520 13.6520 13.9575 13.9575 14.5336 14.5336 14.7376 14.7376 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 0.7809 0.7809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3813 PWs) bands (ev): -41.7543 -41.7543 -41.7500 -41.7500 -19.4411 -19.4411 -19.4059 -19.4059 -17.4282 -17.4282 -17.3566 -17.3566 -17.3248 -17.3248 -17.3028 -17.3028 -0.5104 -0.5104 1.8858 1.8858 2.0048 2.0048 6.3645 6.3645 8.1503 8.1503 8.7886 8.7886 9.0059 9.0059 9.5311 9.5311 9.7412 9.7412 11.2557 11.2557 11.7049 11.7049 11.7412 11.7412 11.8454 11.8454 13.3274 13.3274 13.4559 13.4559 14.4008 14.4008 14.5733 14.5733 15.0228 15.0228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1490 ( 3835 PWs) bands (ev): -41.7546 -41.7546 -41.7501 -41.7501 -19.4407 -19.4407 -19.4063 -19.4063 -17.4274 -17.4274 -17.3576 -17.3576 -17.3247 -17.3247 -17.3029 -17.3029 -0.4030 -0.4030 1.1359 1.1359 2.8115 2.8115 6.3306 6.3306 7.3057 7.3057 8.7981 8.7981 9.3449 9.3449 9.4704 9.4704 10.5684 10.5684 11.3111 11.3111 11.4951 11.4951 11.7726 11.7726 12.2179 12.2179 13.3459 13.3459 13.5962 13.5962 13.7759 13.7759 14.7275 14.7275 14.9057 14.9057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3799 PWs) bands (ev): -41.7493 -41.7493 -41.7466 -41.7466 -19.4519 -19.4519 -19.4268 -19.4268 -17.4414 -17.4414 -17.3968 -17.3968 -17.3381 -17.3381 -17.3167 -17.3167 0.2223 0.2223 2.1894 2.1894 2.4025 2.4025 4.6213 4.6213 7.5890 7.5890 8.9315 8.9315 9.2889 9.2889 9.6215 9.6215 10.7389 10.7389 10.9845 10.9845 11.2362 11.2362 11.3063 11.3063 11.5798 11.5798 12.9395 12.9395 13.4065 13.4065 13.8470 13.8470 14.1553 14.1553 14.9855 14.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1490 ( 3804 PWs) bands (ev): -41.7495 -41.7495 -41.7465 -41.7465 -19.4516 -19.4516 -19.4270 -19.4270 -17.4410 -17.4410 -17.3974 -17.3974 -17.3377 -17.3377 -17.3169 -17.3169 0.3179 0.3179 1.6476 1.6476 2.9034 2.9034 4.6095 4.6095 7.5944 7.5944 8.8072 8.8072 9.2827 9.2827 9.5073 9.5073 10.7726 10.7726 10.8621 10.8621 11.2667 11.2667 11.5424 11.5424 11.9988 11.9988 12.9421 12.9421 13.0208 13.0208 13.6591 13.6591 14.5995 14.5995 15.0371 15.0371 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 0.9994 0.9994 0.8360 0.8360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3788 PWs) bands (ev): -41.7450 -41.7450 -41.7441 -41.7441 -19.4574 -19.4574 -19.4482 -19.4482 -17.4565 -17.4565 -17.4419 -17.4419 -17.3326 -17.3326 -17.3232 -17.3232 1.3510 1.3510 2.5096 2.5096 2.5959 2.5959 3.0791 3.0791 7.2923 7.2923 7.8773 7.8773 9.8589 9.8589 10.3415 10.3415 10.4373 10.4373 10.9714 10.9714 11.3923 11.3923 11.7921 11.7921 11.9619 11.9619 12.1739 12.1739 12.8271 12.8271 13.2630 13.2630 14.4272 14.4272 14.9378 14.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1490 ( 3782 PWs) bands (ev): -41.7450 -41.7450 -41.7440 -41.7440 -19.4573 -19.4573 -19.4483 -19.4483 -17.4565 -17.4565 -17.4421 -17.4421 -17.3323 -17.3323 -17.3232 -17.3232 1.4319 1.4319 2.2698 2.2698 2.7578 2.7578 3.0112 3.0112 7.6413 7.6413 8.0421 8.0421 9.6857 9.6857 9.8382 9.8382 10.2743 10.2743 10.5490 10.5490 11.5339 11.5339 11.8830 11.8830 12.0433 12.0433 12.2763 12.2763 13.1922 13.1922 13.6235 13.6235 14.7082 14.7082 14.9703 14.9703 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 ( 3809 PWs) bands (ev): -41.7523 -41.7523 -41.7483 -41.7483 -19.4461 -19.4461 -19.4138 -19.4138 -17.4271 -17.4271 -17.3597 -17.3597 -17.3410 -17.3410 -17.3212 -17.3212 -0.2635 -0.2635 1.9956 1.9956 2.1595 2.1595 6.0775 6.0775 7.5698 7.5698 8.8803 8.8803 9.1769 9.1769 9.5747 9.5747 9.6328 9.6328 11.0135 11.0135 11.5428 11.5428 11.6586 11.6586 12.1572 12.1572 12.9488 12.9488 13.1059 13.1059 14.0762 14.0762 14.6215 14.6215 15.3631 15.3631 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 0.9990 0.9990 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1490 ( 3803 PWs) bands (ev): -41.7523 -41.7523 -41.7482 -41.7482 -19.4458 -19.4458 -19.4141 -19.4141 -17.4263 -17.4263 -17.3606 -17.3606 -17.3408 -17.3408 -17.3211 -17.3211 -0.1596 -0.1596 1.3151 1.3151 2.8672 2.8672 6.0779 6.0779 7.0864 7.0864 8.5852 8.5852 9.4900 9.4900 9.8012 9.8012 10.2272 10.2272 10.8328 10.8328 11.1253 11.1253 11.8217 11.8217 12.7939 12.7939 12.9026 12.9026 13.1360 13.1360 13.4041 13.4041 14.9231 14.9231 15.1064 15.1064 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3810 PWs) bands (ev): -41.7475 -41.7475 -41.7450 -41.7450 -19.4571 -19.4571 -19.4333 -19.4333 -17.4363 -17.4363 -17.3949 -17.3949 -17.3583 -17.3583 -17.3383 -17.3383 0.4468 0.4468 2.2987 2.2987 2.4971 2.4971 4.7387 4.7387 7.6452 7.6452 8.2577 8.2577 9.0187 9.0187 9.7268 9.7268 10.1516 10.1516 10.5539 10.5539 11.2761 11.2761 11.7766 11.7766 12.0392 12.0392 12.2639 12.2639 13.1320 13.1320 13.6839 13.6839 14.2367 14.2367 15.4234 15.4234 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1490 ( 3809 PWs) bands (ev): -41.7475 -41.7475 -41.7449 -41.7449 -19.4569 -19.4569 -19.4335 -19.4335 -17.4359 -17.4359 -17.3954 -17.3954 -17.3580 -17.3580 -17.3384 -17.3384 0.5411 0.5411 1.7912 1.7912 2.9553 2.9553 4.7253 4.7253 7.4013 7.4013 8.5061 8.5061 9.0846 9.0846 9.6961 9.6961 10.3342 10.3342 10.6364 10.6364 10.8276 10.8276 11.7600 11.7600 11.9792 11.9792 12.4624 12.4624 13.0719 13.0719 13.6702 13.6702 14.7567 14.7567 15.3030 15.3030 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 0.1064 0.1064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3805 PWs) bands (ev): -41.7433 -41.7433 -41.7425 -41.7425 -19.4636 -19.4636 -19.4528 -19.4528 -17.4524 -17.4524 -17.4393 -17.4393 -17.3546 -17.3546 -17.3415 -17.3415 1.5322 1.5322 2.5619 2.5619 2.7010 2.7010 3.2718 3.2718 7.5771 7.5771 8.0411 8.0411 8.7453 8.7453 9.7506 9.7506 10.3752 10.3752 10.6251 10.6251 11.4379 11.4379 11.5244 11.5244 11.6186 11.6186 11.8408 11.8408 13.3040 13.3040 13.9752 13.9752 14.5490 14.5490 15.1851 15.1851 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 0.1490 ( 3790 PWs) bands (ev): -41.7432 -41.7432 -41.7423 -41.7423 -19.4636 -19.4636 -19.4528 -19.4528 -17.4524 -17.4524 -17.4395 -17.4395 -17.3544 -17.3544 -17.3415 -17.3415 1.6167 1.6167 2.3486 2.3486 2.8451 2.8451 3.1996 3.1996 7.8875 7.8875 8.2478 8.2478 8.4934 8.4934 9.3886 9.3886 10.4159 10.4159 10.8218 10.8218 11.1333 11.1333 11.3384 11.3384 11.8254 11.8254 12.1679 12.1679 13.2031 13.2031 13.6860 13.6860 14.7550 14.7550 15.0472 15.0472 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 ( 3792 PWs) bands (ev): -41.7429 -41.7429 -41.7412 -41.7412 -19.4686 -19.4686 -19.4496 -19.4496 -17.4315 -17.4315 -17.4071 -17.4071 -17.3853 -17.3853 -17.3790 -17.3790 1.0849 1.0849 2.5930 2.5930 2.6820 2.6820 4.7058 4.7058 6.7389 6.7389 8.7034 8.7034 8.7320 8.7320 9.2015 9.2015 9.9006 9.9006 10.2696 10.2696 10.8125 10.8125 11.0355 11.0355 11.5519 11.5519 12.0956 12.0956 13.4889 13.4889 13.7066 13.7066 14.8666 14.8666 15.4279 15.4279 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 0.1490 ( 3802 PWs) bands (ev): -41.7430 -41.7430 -41.7413 -41.7413 -19.4685 -19.4685 -19.4498 -19.4498 -17.4316 -17.4316 -17.4072 -17.4072 -17.3849 -17.3849 -17.3793 -17.3793 1.1775 1.1775 2.1589 2.1589 3.0464 3.0464 4.7062 4.7062 6.4854 6.4854 8.9711 8.9711 9.1795 9.1795 9.2470 9.2470 10.0374 10.0374 10.1557 10.1557 10.4644 10.4644 10.6117 10.6117 11.6341 11.6341 12.1573 12.1573 13.7403 13.7403 13.8684 13.8684 14.6420 14.6420 15.0022 15.0022 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 ( 3808 PWs) bands (ev): -41.7393 -41.7393 -41.7386 -41.7386 -19.4764 -19.4764 -19.4656 -19.4656 -17.4479 -17.4479 -17.4397 -17.4397 -17.3925 -17.3925 -17.3801 -17.3801 2.0060 2.0060 2.6715 2.6715 3.0038 3.0038 3.7481 3.7481 7.1980 7.1980 8.0806 8.0806 8.3904 8.3904 8.8544 8.8544 9.9338 9.9338 10.1745 10.1745 10.7143 10.7143 10.9696 10.9696 11.2143 11.2143 11.3748 11.3748 14.1303 14.1303 14.7161 14.7161 14.7567 14.7567 15.3325 15.3325 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 0.1490 ( 3794 PWs) bands (ev): -41.7390 -41.7390 -41.7386 -41.7386 -19.4763 -19.4763 -19.4656 -19.4656 -17.4480 -17.4480 -17.4398 -17.4398 -17.3923 -17.3923 -17.3801 -17.3801 2.0997 2.0997 2.5351 2.5351 3.0708 3.0708 3.7027 3.7027 6.9260 6.9260 8.1261 8.1261 8.7525 8.7525 8.9737 8.9737 9.8779 9.8779 10.2007 10.2007 10.6128 10.6128 10.7659 10.7659 11.4451 11.4451 11.6893 11.6893 13.7503 13.7503 14.1678 14.1678 14.6590 14.6590 15.0443 15.0443 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 ( 3780 PWs) bands (ev): -41.7355 -41.7355 -41.7354 -41.7354 -19.4848 -19.4848 -19.4790 -19.4790 -17.4591 -17.4591 -17.4552 -17.4552 -17.4028 -17.4028 -17.3982 -17.3982 2.5105 2.5105 2.7162 2.7162 3.5040 3.5040 3.9927 3.9927 6.5176 6.5176 7.1569 7.1569 8.6483 8.6483 8.7584 8.7584 9.8755 9.8755 9.9524 9.9524 10.4051 10.4051 10.6482 10.6482 10.9093 10.9093 10.9939 10.9939 14.6007 14.6007 14.9163 14.9163 15.2616 15.2616 15.3491 15.3491 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 0.1490 ( 3780 PWs) bands (ev): -41.7355 -41.7355 -41.7354 -41.7354 -19.4848 -19.4848 -19.4790 -19.4790 -17.4591 -17.4591 -17.4552 -17.4552 -17.4027 -17.4027 -17.3983 -17.3983 2.5778 2.5778 2.6907 2.6907 3.4923 3.4923 3.9941 3.9941 6.2929 6.2929 7.0494 7.0494 8.7313 8.7313 8.8919 8.8919 9.8639 9.8639 9.9761 9.9761 10.4689 10.4689 10.6482 10.6482 11.2863 11.2863 11.3509 11.3509 14.4322 14.4322 14.6616 14.6616 14.7191 14.7191 14.8419 14.8419 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 13.0430 ev ! total energy = -300.46404642 Ry Harris-Foulkes estimate = -300.46404642 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -81.90845840 Ry hartree contribution = 62.51419122 Ry xc contribution = -74.35423411 Ry ewald contribution = -206.71540213 Ry smearing contrib. (-TS) = -0.00014300 Ry convergence has been achieved in 11 iterations Writing output data file NbGeAs.save init_run : 0.86s CPU 0.91s WALL ( 1 calls) electrons : 20.36s CPU 21.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.12s CPU 17.58s WALL ( 11 calls) sum_band : 2.72s CPU 2.75s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.48s CPU 0.48s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 460 calls) cegterg : 16.65s CPU 16.86s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.57s WALL ( 220 calls) addusdens : 0.26s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 9.60s CPU 9.94s WALL ( 940 calls) s_psi : 0.53s CPU 0.60s WALL ( 940 calls) g_psi : 0.01s CPU 0.02s WALL ( 700 calls) cdiaghg : 5.51s CPU 5.18s WALL ( 920 calls) cegterg:over : 0.56s CPU 0.56s WALL ( 700 calls) cegterg:upda : 0.38s CPU 0.46s WALL ( 700 calls) cegterg:last : 0.16s CPU 0.17s WALL ( 220 calls) cdiaghg:chol : 0.25s CPU 0.30s WALL ( 920 calls) cdiaghg:inve : 0.19s CPU 0.18s WALL ( 920 calls) cdiaghg:para : 0.27s CPU 0.31s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 7.93s CPU 8.37s WALL ( 940 calls) h_psi:vnl : 1.63s CPU 1.54s WALL ( 940 calls) add_vuspsi : 0.83s CPU 0.73s WALL ( 940 calls) General routines calbec : 1.01s CPU 1.04s WALL ( 1160 calls) fft : 0.09s CPU 0.08s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 8.92s CPU 9.32s WALL ( 151404 calls) interpolate : 0.04s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 3.81s CPU 4.07s WALL ( 151852 calls) PWSCF : 23.66s CPU 25.47s WALL This run was terminated on: 13: 6:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=