Program PWSCF v.5.1.1 starts on 23Jun2015 at 9:48:29 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 9 2 614 243 38 Max 17 10 3 621 256 49 Sum 805 433 139 29539 12017 2057 bravais-lattice index = 14 lattice parameter (alat) = 5.9942 a.u. unit-cell volume = 304.3013 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.994211 celldm(2)= 1.000000 celldm(3)= 1.631463 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.631463 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.612947 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 N 5.00 14.00670 N( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8157314 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1225894), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2451787), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1225894), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2451787), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1225894), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2451787), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1225894), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2451787), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1225894), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2451787), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1225894), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2451787), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1225894), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2451787), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1225894), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2451787), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1225894), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2451787), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1225894), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2451787), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1225894), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2451787), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1225894), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2451787), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 29539 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 12017 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 64, 44) NL pseudopotentials 0.05 Mb ( 32, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 617) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 64, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 35.99456, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.0 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 48.1 secs total energy = -382.61806168 Ry Harris-Foulkes estimate = -383.15375781 Ry estimated scf accuracy < 1.26446579 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 52.2 secs total energy = -382.81955393 Ry Harris-Foulkes estimate = -382.82350021 Ry estimated scf accuracy < 0.02592858 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 2.8 total cpu time spent up to now is 56.2 secs total energy = -382.81780750 Ry Harris-Foulkes estimate = -382.82044434 Ry estimated scf accuracy < 0.01082424 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 1.3 total cpu time spent up to now is 59.3 secs total energy = -382.81823297 Ry Harris-Foulkes estimate = -382.81829539 Ry estimated scf accuracy < 0.00035596 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-07, avg # of iterations = 3.3 total cpu time spent up to now is 64.1 secs total energy = -382.81829810 Ry Harris-Foulkes estimate = -382.81831220 Ry estimated scf accuracy < 0.00006431 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -382.81830141 Ry Harris-Foulkes estimate = -382.81830215 Ry estimated scf accuracy < 0.00001390 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 1.6 total cpu time spent up to now is 70.4 secs total energy = -382.81830121 Ry Harris-Foulkes estimate = -382.81830221 Ry estimated scf accuracy < 0.00000358 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 1.8 total cpu time spent up to now is 73.8 secs total energy = -382.81830191 Ry Harris-Foulkes estimate = -382.81830192 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.3 secs total energy = -382.81830189 Ry Harris-Foulkes estimate = -382.81830194 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1521 PWs) bands (ev): -5.9635 -5.9635 -4.7219 -4.7219 -3.9153 -3.9153 -3.8813 -3.8813 -3.8170 -3.8170 -3.6112 -3.6112 -3.4961 -3.4961 -3.3899 -3.3899 -3.3628 -3.3628 -3.3391 -3.3391 -3.3005 -3.3005 -2.4669 -2.4669 3.7298 3.7298 9.1912 9.1912 9.2034 9.2034 10.0680 10.0680 10.0886 10.0886 10.2892 10.2892 11.6515 11.6515 15.5654 15.5654 16.0249 16.0249 18.6177 18.6177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1226 ( 1491 PWs) bands (ev): -5.8379 -5.8379 -4.8121 -4.8121 -3.9133 -3.9133 -3.8854 -3.8854 -3.8027 -3.8027 -3.6318 -3.6318 -3.4875 -3.4875 -3.3958 -3.3958 -3.3554 -3.3554 -3.3192 -3.3192 -3.3051 -3.3051 -2.6936 -2.6936 4.3534 4.3534 9.2644 9.2644 9.2778 9.2778 9.4985 9.4985 9.9720 9.9720 9.9919 9.9919 11.8942 11.8942 14.3785 14.3785 17.4013 17.4013 18.8679 18.8679 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2452 ( 1520 PWs) bands (ev): -5.5028 -5.5028 -5.0969 -5.0969 -3.9065 -3.9065 -3.8958 -3.8958 -3.7580 -3.7580 -3.6890 -3.6890 -3.4589 -3.4589 -3.4196 -3.4196 -3.3381 -3.3381 -3.3188 -3.3188 -3.2488 -3.2488 -3.0570 -3.0570 5.8842 5.8842 7.7776 7.7776 9.4658 9.4658 9.4810 9.4810 9.7346 9.7346 9.7524 9.7524 12.4357 12.4357 13.2604 13.2604 18.9784 18.9784 19.5945 19.5945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1491 PWs) bands (ev): -5.8443 -5.8380 -4.7233 -4.6530 -3.8977 -3.8924 -3.8739 -3.8708 -3.8339 -3.7676 -3.7272 -3.5305 -3.4917 -3.4501 -3.4081 -3.3764 -3.3581 -3.3563 -3.3481 -3.3422 -3.3015 -3.2900 -2.3738 -2.2899 3.9390 3.9424 7.7370 7.7386 8.9267 8.9289 9.3338 9.3538 9.9360 9.9394 11.4250 11.4379 11.7367 11.7431 15.4358 15.4634 16.2773 16.3017 17.8803 17.9009 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 0.9981 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1226 ( 1500 PWs) bands (ev): -5.7269 -5.7182 -4.8033 -4.7420 -3.8966 -3.8913 -3.8770 -3.8732 -3.8281 -3.7432 -3.7413 -3.5451 -3.4898 -3.4384 -3.4146 -3.3794 -3.3579 -3.3533 -3.3361 -3.3282 -3.2909 -3.2771 -2.6066 -2.5197 4.5429 4.5467 7.7808 7.7811 9.0114 9.0131 9.1892 9.2075 9.8256 9.8288 10.2251 10.2414 12.4436 12.4467 14.6940 14.7088 17.0792 17.1170 18.2934 18.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2452 ( 1510 PWs) bands (ev): -5.4177 -5.3999 -5.0535 -5.0155 -3.8922 -3.8873 -3.8845 -3.8801 -3.8075 -3.7743 -3.6722 -3.5908 -3.4758 -3.4416 -3.4123 -3.3901 -3.3484 -3.3415 -3.3361 -3.3276 -3.2171 -3.1768 -2.9984 -2.9185 6.0064 6.0092 7.5116 7.5151 8.8742 8.8916 8.9021 8.9265 9.2438 9.2473 9.5532 9.5566 13.0976 13.0992 13.8230 13.8296 18.0456 18.0760 18.9893 19.0053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1497 PWs) bands (ev): -5.5519 -5.5391 -4.6896 -4.5852 -3.8749 -3.8745 -3.8535 -3.8392 -3.7862 -3.7533 -3.6616 -3.5016 -3.4537 -3.4060 -3.3977 -3.3826 -3.3742 -3.3329 -3.3312 -3.3001 -3.2332 -3.2219 -2.0113 -1.9206 4.5437 4.5517 5.7356 5.7445 7.8350 7.8613 8.3249 8.3297 9.5893 9.5942 11.7147 11.7158 12.5643 12.5760 14.2549 14.2722 16.8408 16.8632 17.5890 17.6264 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1226 ( 1507 PWs) bands (ev): -5.4575 -5.4405 -4.7529 -4.6613 -3.8741 -3.8726 -3.8559 -3.8444 -3.7807 -3.7553 -3.6342 -3.5108 -3.4534 -3.4046 -3.4041 -3.3882 -3.3664 -3.3363 -3.3232 -3.3000 -3.1925 -3.1654 -2.2459 -2.1536 5.0747 5.0826 5.8514 5.8608 7.6433 7.6669 8.4306 8.4351 9.4497 9.4544 10.6038 10.6153 13.1688 13.1711 14.3919 14.4010 16.7917 16.7976 17.5247 17.5626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2452 ( 1505 PWs) bands (ev): -5.2162 -5.1841 -4.9424 -4.8816 -3.8701 -3.8654 -3.8625 -3.8549 -3.7702 -3.7611 -3.5769 -3.5347 -3.4444 -3.4222 -3.4003 -3.3944 -3.3536 -3.3433 -3.3139 -3.3052 -3.0351 -2.9681 -2.6959 -2.6053 6.1009 6.1033 6.1503 6.1635 7.5314 7.5530 8.7197 8.7241 8.8379 8.8555 9.1071 9.1126 13.8361 13.8388 14.3387 14.3412 16.8621 16.8824 17.2242 17.2556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1507 PWs) bands (ev): -5.2725 -5.2591 -4.6711 -4.5938 -3.8737 -3.8673 -3.8487 -3.8394 -3.6927 -3.6069 -3.5632 -3.5058 -3.4383 -3.4337 -3.3702 -3.3688 -3.3536 -3.3013 -3.2915 -3.2514 -2.8751 -2.8702 -1.4865 -1.4308 3.8321 3.8424 5.4399 5.4525 6.3594 6.3825 7.7349 7.7386 9.2176 9.2219 11.7815 11.7824 12.0452 12.0793 13.6333 13.6697 16.5952 16.6132 17.9557 17.9615 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 0.9512 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1226 ( 1505 PWs) bands (ev): -5.2083 -5.1911 -4.7206 -4.6520 -3.8725 -3.8667 -3.8511 -3.8430 -3.6819 -3.6135 -3.5514 -3.5064 -3.4342 -3.4316 -3.3821 -3.3796 -3.3371 -3.2941 -3.2926 -3.2538 -2.8017 -2.7848 -1.7013 -1.6463 3.9857 3.9962 5.5896 5.6046 6.3963 6.4138 7.8578 7.8614 9.0518 9.0558 10.8603 10.8659 12.6233 12.6512 14.0129 14.0466 16.2869 16.3236 17.0541 17.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2452 ( 1489 PWs) bands (ev): -5.0458 -5.0166 -4.8587 -4.8101 -3.8670 -3.8618 -3.8583 -3.8521 -3.6573 -3.6316 -3.5304 -3.5135 -3.4207 -3.4202 -3.4008 -3.3997 -3.3166 -3.3018 -3.2770 -3.2626 -2.5610 -2.5224 -2.1533 -2.1020 4.4277 4.4392 5.0733 5.0871 7.5397 7.5537 8.1947 8.1986 8.6475 8.6509 9.2267 9.2378 13.5703 13.5816 14.3446 14.3677 15.7800 15.8185 16.3908 16.3990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1515 PWs) bands (ev): -5.1356 -5.1303 -4.6620 -4.6358 -3.8750 -3.8709 -3.8443 -3.8392 -3.5995 -3.5508 -3.5261 -3.5172 -3.4445 -3.4263 -3.3633 -3.3610 -3.3068 -3.2866 -3.2495 -3.2340 -2.3398 -2.3369 -1.0393 -1.0220 2.5034 2.5091 5.3788 5.3860 6.3201 6.3316 7.3874 7.3889 8.9874 8.9891 10.8898 10.9087 11.8623 11.8625 13.4381 13.4523 16.6238 16.6356 17.8011 17.8052 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 0.0490 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1226 ( 1502 PWs) bands (ev): -5.0884 -5.0816 -4.7055 -4.6821 -3.8735 -3.8697 -3.8480 -3.8436 -3.5908 -3.5477 -3.5301 -3.5120 -3.4385 -3.4234 -3.3725 -3.3705 -3.2956 -3.2776 -3.2506 -3.2352 -2.2547 -2.2539 -1.2212 -1.2045 2.6836 2.6893 4.9080 4.9156 6.8082 6.8167 7.5192 7.5208 8.8072 8.8088 10.9048 10.9073 11.7948 11.8048 13.8353 13.8500 15.7702 15.7859 17.2236 17.2262 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 0.8798 0.7782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2452 ( 1498 PWs) bands (ev): -4.9668 -4.9560 -4.8207 -4.8037 -3.8679 -3.8645 -3.8578 -3.8544 -3.5688 -3.5449 -3.5334 -3.5158 -3.4205 -3.4108 -3.3950 -3.3903 -3.2745 -3.2591 -3.2573 -3.2425 -2.0062 -1.9980 -1.6205 -1.6066 3.2090 3.2147 4.0150 4.0214 7.8807 7.8811 8.0187 8.0239 8.3691 8.3705 9.5600 9.5644 13.0010 13.0081 14.2919 14.3112 14.9191 14.9437 16.1914 16.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1503 PWs) bands (ev): -5.6375 -5.6261 -4.6982 -4.5950 -3.8855 -3.8689 -3.8619 -3.8334 -3.8148 -3.7848 -3.6853 -3.5002 -3.4603 -3.4291 -3.3874 -3.3830 -3.3674 -3.3453 -3.3347 -3.3302 -3.2602 -3.2578 -2.1291 -2.0346 4.3469 4.3536 6.3762 6.3810 8.0904 8.1167 8.5325 8.5332 9.5867 9.5967 11.6969 11.6974 12.5672 12.5928 14.5563 14.5909 16.9493 16.9895 17.4800 17.5349 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1226 ( 1501 PWs) bands (ev): -5.5354 -5.5202 -4.7659 -4.6757 -3.8841 -3.8692 -3.8627 -3.8382 -3.8099 -3.7879 -3.6565 -3.5109 -3.4619 -3.4276 -3.3893 -3.3883 -3.3624 -3.3410 -3.3323 -3.3256 -3.2295 -3.2141 -2.3644 -2.2678 4.9062 4.9132 6.4711 6.4758 8.0399 8.0680 8.5094 8.5115 9.4421 9.4519 10.5527 10.5648 13.1977 13.2097 14.5513 14.5739 16.8637 16.8648 18.1095 18.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2452 ( 1514 PWs) bands (ev): -5.2726 -5.2430 -4.9719 -4.9135 -3.8802 -3.8740 -3.8582 -3.8482 -3.8014 -3.7938 -3.5904 -3.5382 -3.4567 -3.4373 -3.3922 -3.3913 -3.3546 -3.3445 -3.3272 -3.3240 -3.1043 -3.0431 -2.8004 -2.7071 6.1553 6.1598 6.6586 6.6624 7.8795 7.9037 8.7224 8.7225 8.7964 8.8163 9.1152 9.1188 13.8294 13.8338 14.3174 14.3221 17.2026 17.2249 18.0014 18.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1498 PWs) bands (ev): -5.3556 -5.3406 -4.6730 -4.5747 -3.8786 -3.8700 -3.8397 -3.8241 -3.7587 -3.7096 -3.5568 -3.4854 -3.4425 -3.4224 -3.3976 -3.3791 -3.3380 -3.3205 -3.3116 -3.2768 -3.0313 -3.0262 -1.6732 -1.6050 4.6886 4.6963 5.1044 5.1161 6.8120 6.8420 7.5722 7.5839 9.0463 9.0626 11.7896 11.7902 13.0123 13.0544 13.8299 13.8751 16.5664 16.5711 18.1446 18.2434 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 0.9149 0.9117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1226 ( 1500 PWs) bands (ev): -5.2812 -5.2618 -4.7258 -4.6392 -3.8773 -3.8692 -3.8412 -3.8281 -3.7535 -3.7123 -3.5385 -3.4898 -3.4393 -3.4231 -3.3995 -3.3774 -3.3410 -3.3202 -3.3105 -3.2792 -2.9670 -2.9474 -1.8968 -1.8288 4.8242 4.8326 5.5128 5.5239 6.7422 6.7694 7.6254 7.6328 8.8519 8.8673 10.8602 10.8678 13.4545 13.4864 14.1654 14.2018 16.6098 16.6158 17.4005 17.4514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2452 ( 1501 PWs) bands (ev): -5.0936 -5.0599 -4.8771 -4.8179 -3.8733 -3.8692 -3.8416 -3.8359 -3.7397 -3.7232 -3.5101 -3.4961 -3.4333 -3.4257 -3.3973 -3.3841 -3.3402 -3.3311 -3.2970 -3.2858 -2.7498 -2.7018 -2.3529 -2.2890 5.2022 5.2119 5.6736 5.6848 7.3883 7.4116 7.9391 7.9487 8.3855 8.4010 9.1600 9.1701 14.1648 14.1756 14.4811 14.4999 16.6573 16.6731 16.8016 16.8361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1504 PWs) bands (ev): -5.1654 -5.1546 -4.6628 -4.6068 -3.8748 -3.8681 -3.8394 -3.8203 -3.6762 -3.6245 -3.5056 -3.4947 -3.4428 -3.4198 -3.3850 -3.3487 -3.3342 -3.2897 -3.2720 -3.2392 -2.5014 -2.4980 -1.1587 -1.1274 3.1415 3.1501 5.6783 5.6877 6.0717 6.0941 6.8630 6.8738 8.6212 8.6411 11.7146 11.7528 11.8699 11.8711 14.1711 14.2112 16.1066 16.1700 17.8143 17.8358 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 0.9996 0.9938 0.0287 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1226 ( 1499 PWs) bands (ev): -5.1139 -5.1004 -4.7056 -4.6559 -3.8721 -3.8702 -3.8420 -3.8249 -3.6711 -3.6275 -3.5040 -3.4866 -3.4365 -3.4175 -3.3886 -3.3622 -3.3231 -3.2905 -3.2696 -3.2418 -2.4162 -2.4125 -1.3503 -1.3202 3.3092 3.3177 5.2875 5.2999 6.5825 6.6019 6.9721 6.9833 8.3984 8.4167 11.0682 11.0741 12.3830 12.4092 14.4550 14.4960 15.8519 15.9091 17.2912 17.2955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2452 ( 1493 PWs) bands (ev): -4.9836 -4.9628 -4.8204 -4.7861 -3.8719 -3.8694 -3.8428 -3.8348 -3.6573 -3.6397 -3.4924 -3.4822 -3.4211 -3.4121 -3.3977 -3.3864 -3.3048 -3.2926 -3.2628 -3.2507 -2.1663 -2.1503 -1.7651 -1.7396 3.7943 3.8033 4.5226 4.5330 7.2607 7.2714 7.7029 7.7159 8.0765 8.0919 9.5556 9.5638 13.5889 13.6011 14.5627 14.5867 15.7116 15.7452 16.5284 16.5331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1488 PWs) bands (ev): -5.1063 -5.1018 -4.6542 -4.6340 -3.8751 -3.8646 -3.8435 -3.8192 -3.6317 -3.5991 -3.5018 -3.5003 -3.4429 -3.4143 -3.3802 -3.3411 -3.3239 -3.2767 -3.2527 -3.2253 -2.1479 -2.1458 -0.9039 -0.9012 2.4390 2.4408 5.2497 5.2553 6.5645 6.5672 6.6139 6.6244 8.4667 8.4877 11.0297 11.0614 11.8949 11.8959 14.2263 14.2354 15.8277 15.8949 18.0779 18.0865 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 0.0047 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1226 ( 1498 PWs) bands (ev): -5.0618 -5.0565 -4.6944 -4.6770 -3.8717 -3.8681 -3.8467 -3.8243 -3.6306 -3.6001 -3.4985 -3.4933 -3.4338 -3.4125 -3.3839 -3.3576 -3.3111 -3.2789 -3.2496 -3.2277 -2.0649 -2.0635 -1.0736 -1.0711 2.6237 2.6253 4.8440 4.8453 6.7012 6.7033 7.0040 7.0060 8.2400 8.2592 11.0938 11.1050 11.8768 11.8913 14.5351 14.5447 15.4648 15.5097 17.4620 17.4633 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 0.0174 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2452 ( 1493 PWs) bands (ev): -4.9488 -4.9417 -4.7995 -4.7881 -3.8716 -3.8699 -3.8461 -3.8357 -3.6227 -3.6087 -3.4883 -3.4837 -3.4140 -3.4076 -3.3940 -3.3857 -3.2913 -3.2805 -3.2451 -3.2362 -1.8219 -1.8218 -1.4479 -1.4463 3.1603 3.1617 3.9751 3.9761 7.0651 7.0707 7.5899 7.5971 8.2718 8.2809 9.7403 9.7458 13.2584 13.2665 14.5616 14.5765 15.3114 15.3205 16.4430 16.4449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1512 PWs) bands (ev): -5.1780 -5.1648 -4.6593 -4.5880 -3.8782 -3.8646 -3.8185 -3.7944 -3.7399 -3.6918 -3.4986 -3.4740 -3.4384 -3.4063 -3.3906 -3.3875 -3.3129 -3.2998 -3.2876 -3.2517 -2.5563 -2.5531 -1.2043 -1.1688 3.7198 3.7257 5.4893 5.4983 5.9693 5.9970 6.7072 6.7154 8.1509 8.1724 11.8699 11.8699 12.4827 12.4859 14.5511 14.5559 16.4391 16.5053 16.5830 16.5868 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 0.0286 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1226 ( 1500 PWs) bands (ev): -5.1240 -5.1076 -4.7011 -4.6380 -3.8775 -3.8671 -3.8195 -3.8005 -3.7356 -3.6958 -3.4895 -3.4754 -3.4326 -3.4074 -3.3859 -3.3828 -3.3208 -3.3064 -3.2830 -3.2547 -2.4711 -2.4672 -1.3990 -1.3649 3.8734 3.8796 5.4071 5.4195 6.2409 6.2594 6.8279 6.8305 7.8675 7.8863 11.1240 11.1282 13.0026 13.0049 14.7425 14.7449 16.5924 16.6449 16.6464 16.6489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2452 ( 1496 PWs) bands (ev): -4.9894 -4.9647 -4.8136 -4.7714 -3.8751 -3.8715 -3.8192 -3.8122 -3.7233 -3.7078 -3.4783 -3.4753 -3.4198 -3.4087 -3.3833 -3.3826 -3.3244 -3.3169 -3.2743 -3.2634 -2.2234 -2.2056 -1.8165 -1.7879 4.3106 4.3177 4.9282 4.9377 6.6159 6.6266 7.2345 7.2487 7.9382 7.9466 9.5622 9.5703 14.0511 14.0517 14.7428 14.7435 16.7695 16.7754 16.7822 16.8107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1491 PWs) bands (ev): -5.0894 -5.0826 -4.6466 -4.6143 -3.8763 -3.8541 -3.8121 -3.7859 -3.7005 -3.6820 -3.4932 -3.4798 -3.4274 -3.4040 -3.3977 -3.3706 -3.3097 -3.2888 -3.2597 -3.2303 -2.0396 -2.0357 -0.8283 -0.8178 2.9740 2.9783 4.6971 4.7100 6.1955 6.2135 6.6619 6.6728 7.5383 7.5639 11.8214 11.8574 11.9205 11.9213 14.2017 14.2655 16.0080 16.0169 17.4091 17.4155 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 0.5105 0.0686 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1226 ( 1495 PWs) bands (ev): -5.0456 -5.0375 -4.6823 -4.6538 -3.8766 -3.8604 -3.8148 -3.7935 -3.6979 -3.6822 -3.4893 -3.4783 -3.4213 -3.3997 -3.3920 -3.3714 -3.3161 -3.2973 -3.2584 -3.2349 -1.9555 -1.9538 -0.9908 -0.9811 3.1504 3.1546 4.7189 4.7300 5.8849 5.8956 7.0476 7.0586 7.2968 7.3159 11.2717 11.2752 12.4866 12.5150 14.4734 14.5252 16.1537 16.1645 17.2980 17.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2452 ( 1496 PWs) bands (ev): -4.9381 -4.9277 -4.7746 -4.7566 -3.8762 -3.8710 -3.8160 -3.8077 -3.6918 -3.6855 -3.4817 -3.4773 -3.4061 -3.3911 -3.3864 -3.3833 -3.3175 -3.3094 -3.2556 -3.2463 -1.7188 -1.7158 -1.3486 -1.3414 3.6523 3.6564 4.3445 4.3486 5.8749 5.8801 6.4780 6.4909 8.3411 8.3471 9.8608 9.8655 13.7960 13.8105 14.6314 14.6496 16.4776 16.4889 16.9183 16.9220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1470 PWs) bands (ev): -5.0611 -5.0611 -4.6276 -4.6276 -3.8760 -3.8461 -3.7692 -3.7692 -3.7242 -3.7242 -3.4852 -3.4852 -3.4057 -3.3995 -3.3995 -3.3977 -3.2956 -3.2956 -3.2572 -3.2300 -1.8166 -1.8166 -0.6851 -0.6851 3.5166 3.5298 3.5349 3.5349 6.5584 6.5996 6.6129 6.6129 6.9342 6.9342 11.9404 11.9404 12.6170 12.6881 12.6881 12.7187 17.2399 17.2399 17.2432 17.2568 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1226 ( 1482 PWs) bands (ev): -5.0192 -5.0192 -4.6615 -4.6615 -3.8780 -3.8544 -3.7823 -3.7823 -3.7149 -3.7149 -3.4849 -3.4849 -3.3974 -3.3974 -3.3956 -3.3908 -3.3049 -3.3049 -3.2591 -3.2360 -1.7374 -1.7374 -0.8342 -0.8342 3.6809 3.6938 3.6976 3.6976 6.1618 6.1937 6.2141 6.2141 7.3666 7.3666 11.3458 11.3458 13.1843 13.2439 13.2439 13.2713 17.1661 17.1672 17.1672 17.1825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2452 ( 1479 PWs) bands (ev): -4.9192 -4.9192 -4.7485 -4.7485 -3.8785 -3.8697 -3.7980 -3.7980 -3.7050 -3.7050 -3.4841 -3.4841 -3.3939 -3.3939 -3.3791 -3.3785 -3.3197 -3.3197 -3.2595 -3.2498 -1.5146 -1.5146 -1.1638 -1.1638 4.0798 4.0870 4.0870 4.0891 5.4483 5.4633 5.5010 5.5010 8.5008 8.5008 9.9830 9.9830 14.1918 14.2180 14.2180 14.2337 16.9500 16.9595 16.9595 16.9643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8219 ev ! total energy = -382.81830191 Ry Harris-Foulkes estimate = -382.81830192 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.83772514 Ry hartree contribution = 123.16465605 Ry xc contribution = -98.67127204 Ry ewald contribution = -238.47385879 Ry smearing contrib. (-TS) = -0.00010200 Ry convergence has been achieved in 10 iterations Writing output data file GaN.save init_run : 5.47s CPU 17.19s WALL ( 1 calls) electrons : 36.90s CPU 39.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 2.37s WALL ( 1 calls) potinit : 0.43s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 30.34s CPU 30.67s WALL ( 10 calls) sum_band : 4.98s CPU 5.25s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.85s WALL ( 11 calls) v_h : 0.05s CPU 0.05s WALL ( 11 calls) v_xc : 0.19s CPU 0.50s WALL ( 11 calls) newd : 1.31s CPU 1.39s WALL ( 11 calls) mix_rho : 0.31s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.07s WALL ( 756 calls) cegterg : 29.18s CPU 29.33s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.75s WALL ( 360 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 15.03s CPU 16.12s WALL ( 1124 calls) s_psi : 1.76s CPU 1.92s WALL ( 1124 calls) g_psi : 0.01s CPU 0.02s WALL ( 728 calls) cdiaghg : 7.29s CPU 7.25s WALL ( 1088 calls) cegterg:over : 2.50s CPU 2.24s WALL ( 728 calls) cegterg:upda : 0.06s CPU 0.22s WALL ( 728 calls) cegterg:last : 0.04s CPU 0.12s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 11.32s CPU 11.75s WALL ( 1124 calls) h_psi:vnl : 3.70s CPU 4.33s WALL ( 1124 calls) add_vuspsi : 0.97s CPU 1.32s WALL ( 1124 calls) General routines calbec : 3.83s CPU 3.98s WALL ( 1484 calls) fft : 0.54s CPU 1.61s WALL ( 325 calls) ffts : 0.02s CPU 0.06s WALL ( 84 calls) fftw : 13.29s CPU 13.54s WALL ( 178136 calls) interpolate : 0.07s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 9.95s CPU 9.97s WALL ( 178545 calls) PWSCF : 0m47.95s CPU 1m24.82s WALL This run was terminated on: 9:49:52 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=