Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 22 12 3 822 328 53 Max 23 13 4 829 340 62 Sum 805 433 139 29695 12005 2069 bravais-lattice index = 14 lattice parameter (alat) = 6.0093 a.u. unit-cell volume = 305.3063 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.009329 celldm(2)= 1.000000 celldm(3)= 1.624528 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 1.624528 ) 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 0.615563 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/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 ) ( -0.8122642 ) 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 ) ( -0.8122642 ) 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 ) ( -0.8122642 ) 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 ) ( -0.8122642 ) 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 ) ( -0.8122642 ) 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 ) ( -0.8122642 ) 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 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1231127), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2462253), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1231127), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2462253), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1231127), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2462253), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1231127), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2462253), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1231127), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2462253), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1231127), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2462253), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1231127), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2462253), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1231127), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2462253), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1231127), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2462253), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1231127), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2462253), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1231127), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2462253), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1231127), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2462253), 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: 29695 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 12005 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 82, 44) NL pseudopotentials 0.06 Mb ( 41, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 824) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 82, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) 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 4.4 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 6.7 secs total energy = -382.58113134 Ry Harris-Foulkes estimate = -383.36786850 Ry estimated scf accuracy < 1.06617303 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.6 secs total energy = -382.85919767 Ry Harris-Foulkes estimate = -383.39908264 Ry estimated scf accuracy < 1.12442166 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.0 secs total energy = -383.07138422 Ry Harris-Foulkes estimate = -383.07272286 Ry estimated scf accuracy < 0.00427312 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.9 total cpu time spent up to now is 15.7 secs total energy = -383.07239724 Ry Harris-Foulkes estimate = -383.07278103 Ry estimated scf accuracy < 0.00082412 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.2 secs total energy = -383.07254359 Ry Harris-Foulkes estimate = -383.07255511 Ry estimated scf accuracy < 0.00003184 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-08, avg # of iterations = 2.5 total cpu time spent up to now is 20.7 secs total energy = -383.07254741 Ry Harris-Foulkes estimate = -383.07254736 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -383.07254764 Ry Harris-Foulkes estimate = -383.07254766 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-11, avg # of iterations = 2.7 total cpu time spent up to now is 26.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1509 PWs) bands (ev): -6.1840 -6.1840 -5.2606 -5.2606 -3.7721 -3.7721 -3.7340 -3.7340 -3.7289 -3.7289 -3.3889 -3.3889 -3.3811 -3.3811 -3.2572 -3.2572 -3.2033 -3.2033 -3.1811 -3.1811 -3.0572 -3.0572 -1.9216 -1.9216 2.9178 2.9178 8.8317 8.8317 8.8563 8.8563 9.8550 9.8550 9.8613 9.8613 9.9588 9.9588 11.9060 11.9060 14.1276 14.1276 19.2034 19.2034 19.7200 19.7200 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 0.0000 0.1231 ( 1491 PWs) bands (ev): -6.0690 -6.0690 -5.3079 -5.3079 -3.7697 -3.7697 -3.7347 -3.7347 -3.7086 -3.7086 -3.4110 -3.4110 -3.3790 -3.3790 -3.2533 -3.2533 -3.1888 -3.1888 -3.1675 -3.1675 -3.0676 -3.0676 -2.2912 -2.2912 3.6247 3.6247 8.8785 8.8785 8.9252 8.9252 8.9488 8.9488 9.7537 9.7537 9.7621 9.7621 12.8000 12.8000 14.2176 14.2176 18.9145 18.9145 19.6630 19.6630 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 0.0000 0.2462 ( 1514 PWs) bands (ev): -5.7807 -5.7807 -5.4802 -5.4802 -3.7618 -3.7618 -3.7484 -3.7484 -3.6161 -3.6161 -3.4894 -3.4894 -3.3355 -3.3355 -3.2700 -3.2700 -3.1344 -3.1344 -3.1304 -3.1304 -3.0963 -3.0963 -2.8715 -2.8715 5.2197 5.2197 7.0861 7.0861 9.1743 9.1743 9.1942 9.1942 9.4907 9.4907 9.5050 9.5050 13.9015 13.9015 14.3232 14.3232 18.4185 18.4185 18.6139 18.6139 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 ( 1503 PWs) bands (ev): -6.0614 -6.0605 -5.2425 -5.2092 -3.7534 -3.7518 -3.7362 -3.7123 -3.7048 -3.6963 -3.4418 -3.3807 -3.3474 -3.3186 -3.2584 -3.2544 -3.2028 -3.1956 -3.1752 -3.1741 -3.0679 -3.0641 -1.8783 -1.8092 3.0950 3.1005 7.9528 7.9725 8.5859 8.5873 8.8849 8.8952 9.7344 9.7399 9.8309 9.8447 12.7738 12.7805 14.8469 14.8619 18.7656 18.7741 19.1529 19.1650 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 0.1231 ( 1504 PWs) bands (ev): -5.9538 -5.9511 -5.2811 -5.2504 -3.7516 -3.7477 -3.7227 -3.7180 -3.7080 -3.6630 -3.4703 -3.3715 -3.3515 -3.3396 -3.2536 -3.2444 -3.1947 -3.1738 -3.1601 -3.1585 -3.0802 -3.0750 -2.2428 -2.1635 3.7648 3.7682 8.0576 8.0748 8.3537 8.3565 8.6887 8.6904 9.5139 9.5283 9.6176 9.6232 13.3587 13.3630 14.9213 14.9367 18.4708 18.4848 18.9993 19.0531 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 0.2462 ( 1512 PWs) bands (ev): -5.6898 -5.6800 -5.4258 -5.4041 -3.7443 -3.7390 -3.7313 -3.7260 -3.6520 -3.5494 -3.5483 -3.4230 -3.3247 -3.3079 -3.2678 -3.2520 -3.1675 -3.1408 -3.1225 -3.1048 -3.0966 -3.0555 -2.8371 -2.7385 5.2595 5.2623 6.9214 6.9315 8.4626 8.4875 8.9616 8.9632 8.9811 9.0039 9.3184 9.3227 14.3680 14.3829 14.9441 14.9614 17.9304 17.9519 18.2210 18.2649 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 ( 1511 PWs) bands (ev): -5.7543 -5.7525 -5.1809 -5.1245 -3.7450 -3.7227 -3.6737 -3.6415 -3.6102 -3.6097 -3.4927 -3.3316 -3.2700 -3.2565 -3.2477 -3.2289 -3.1947 -3.1803 -3.1361 -3.1318 -3.0797 -3.0650 -1.6820 -1.5829 3.5864 3.5971 6.2373 6.2630 7.3390 7.3547 8.0153 8.0178 9.4073 9.4174 9.4350 9.4588 13.9861 14.0039 15.7796 15.7882 17.6268 17.6277 18.5640 18.5975 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 0.1231 ( 1510 PWs) bands (ev): -5.6669 -5.6646 -5.2017 -5.1497 -3.7356 -3.7197 -3.6834 -3.6467 -3.6100 -3.5728 -3.5141 -3.3291 -3.2856 -3.2775 -3.2452 -3.2160 -3.1895 -3.1518 -3.1218 -3.0930 -3.0770 -3.0711 -2.0099 -1.9016 4.0885 4.0934 6.4428 6.4683 7.0182 7.0280 8.1357 8.1385 9.2501 9.2544 9.2683 9.2758 14.1661 14.1720 15.8766 15.8859 17.4761 17.4874 18.3109 18.3402 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 0.2462 ( 1511 PWs) bands (ev): -5.4681 -5.4516 -5.2888 -5.2513 -3.7113 -3.7040 -3.6986 -3.6659 -3.6011 -3.5640 -3.4715 -3.3720 -3.2814 -3.2595 -3.2574 -3.2188 -3.1730 -3.1430 -3.1278 -3.1003 -2.9680 -2.8870 -2.5975 -2.4763 5.1037 5.1091 6.0702 6.0747 7.3624 7.3960 8.4470 8.4606 8.4748 8.4813 8.8905 8.8962 14.8158 14.8233 15.6712 15.6822 17.3039 17.3220 17.8393 17.8647 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 ( 1511 PWs) bands (ev): -5.4421 -5.4314 -5.1235 -5.0664 -3.7350 -3.7107 -3.6381 -3.5772 -3.5088 -3.5024 -3.4185 -3.3080 -3.2475 -3.2223 -3.1955 -3.1864 -3.1662 -3.1398 -3.1021 -3.0584 -2.8681 -2.8002 -1.4435 -1.3499 3.9782 3.9828 4.9646 5.0005 5.8972 5.9117 7.4558 7.4582 8.7344 8.7693 9.0460 9.0514 14.8053 14.8389 15.6384 15.6505 16.7331 16.7413 18.3960 18.4133 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 0.1231 ( 1513 PWs) bands (ev): -5.3815 -5.3766 -5.1288 -5.0767 -3.7277 -3.7065 -3.6519 -3.5972 -3.5042 -3.4763 -3.4287 -3.3073 -3.2638 -3.2281 -3.2177 -3.1991 -3.1440 -3.1336 -3.1023 -3.0588 -2.7821 -2.7506 -1.6820 -1.5872 3.9224 3.9266 5.2344 5.2513 5.9653 5.9892 7.5900 7.5927 8.8283 8.8474 8.8746 8.8796 14.4641 14.4797 15.6714 15.6763 17.0799 17.0873 18.1651 18.1691 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 0.2462 ( 1498 PWs) bands (ev): -5.2580 -5.2450 -5.1643 -5.1280 -3.7005 -3.6948 -3.6760 -3.6493 -3.4855 -3.4562 -3.4105 -3.3388 -3.2701 -3.2482 -3.2280 -3.2128 -3.1335 -3.1128 -3.1029 -3.0752 -2.5594 -2.5176 -2.1670 -2.0808 4.1508 4.1527 4.6915 4.6947 7.1936 7.2186 7.9560 7.9592 8.4087 8.4171 8.4486 8.4530 14.5098 14.5113 15.2817 15.2824 17.3871 17.3930 17.9671 17.9679 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): -5.2739 -5.2643 -5.0835 -5.0568 -3.7252 -3.7155 -3.6132 -3.5907 -3.4637 -3.4542 -3.3335 -3.3106 -3.2253 -3.2130 -3.1704 -3.1606 -3.1496 -3.1320 -3.0592 -3.0417 -2.2567 -2.1908 -1.4647 -1.3970 3.4431 3.4450 4.6186 4.6300 5.6422 5.6599 7.1247 7.1259 7.9580 7.9808 8.8148 8.8169 14.9537 14.9722 15.5328 15.5407 16.1247 16.1290 18.5452 18.5491 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 0.1231 ( 1505 PWs) bands (ev): -5.2343 -5.2281 -5.0822 -5.0583 -3.7196 -3.7110 -3.6296 -3.6105 -3.4506 -3.4375 -3.3362 -3.3093 -3.2369 -3.2216 -3.1968 -3.1868 -3.1249 -3.1208 -3.0585 -3.0427 -2.1962 -2.1492 -1.5592 -1.4978 3.2502 3.2529 4.2552 4.2609 6.2811 6.2976 7.2664 7.2676 8.2933 8.3084 8.6276 8.6294 14.4796 14.4894 15.1188 15.1233 17.2130 17.2173 17.9858 17.9886 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 0.2462 ( 1502 PWs) bands (ev): -5.1518 -5.1484 -5.0963 -5.0809 -3.6994 -3.6959 -3.6659 -3.6580 -3.4095 -3.3886 -3.3598 -3.3315 -3.2492 -3.2317 -3.2302 -3.2142 -3.1003 -3.0885 -3.0711 -3.0578 -2.0168 -2.0138 -1.7874 -1.7488 3.2190 3.2212 3.6154 3.6176 7.5099 7.5212 7.6544 7.6559 8.1673 8.1691 8.4000 8.4002 14.1694 14.1706 14.8263 14.8269 17.4332 17.4342 17.8908 17.8927 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 ( 1511 PWs) bands (ev): -5.8452 -5.8447 -5.1986 -5.1462 -3.7467 -3.7265 -3.6823 -3.6787 -3.6648 -3.6246 -3.4783 -3.3393 -3.2976 -3.2700 -3.2534 -3.2426 -3.1944 -3.1815 -3.1705 -3.1423 -3.0852 -3.0623 -1.7449 -1.6500 3.4324 3.4420 6.8806 6.9089 7.4950 7.4956 8.3031 8.3177 9.3804 9.3867 9.5792 9.6014 13.7383 13.7507 15.8073 15.8223 18.1383 18.1536 18.2720 18.2919 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 0.1231 ( 1507 PWs) bands (ev): -5.7519 -5.7488 -5.2244 -5.1760 -3.7376 -3.7243 -3.6869 -3.6784 -3.6613 -3.5962 -3.5018 -3.3267 -3.3201 -3.2873 -3.2534 -3.2228 -3.1869 -3.1703 -3.1281 -3.1238 -3.0963 -3.0697 -2.0866 -1.9814 4.0055 4.0104 7.0792 7.1102 7.2538 7.2552 8.2437 8.2472 9.2344 9.2395 9.3769 9.3798 14.0636 14.0640 15.8692 15.8851 17.8232 17.8360 18.2069 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 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 0.2462 ( 1520 PWs) bands (ev): -5.5324 -5.5168 -5.3277 -5.2929 -3.7172 -3.7156 -3.6958 -3.6870 -3.6361 -3.5718 -3.4868 -3.3812 -3.2850 -3.2846 -3.2578 -3.2230 -3.1719 -3.1598 -3.1205 -3.1104 -3.0195 -2.9472 -2.6806 -2.5593 5.2212 5.2265 6.4127 6.4218 7.6792 7.7137 8.3930 8.3932 8.6726 8.7068 8.8778 8.8848 14.8908 14.9056 15.7213 15.7414 17.3681 17.3900 17.8298 17.8738 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 ( 1501 PWs) bands (ev): -5.5367 -5.5293 -5.1420 -5.0789 -3.7378 -3.7024 -3.6479 -3.6201 -3.5544 -3.5198 -3.4593 -3.2890 -3.2565 -3.2279 -3.2217 -3.1928 -3.1783 -3.1560 -3.1069 -3.0835 -3.0174 -2.9307 -1.5045 -1.4087 3.9631 3.9734 5.5066 5.5379 6.2683 6.2773 7.4062 7.4198 8.8659 8.8740 9.0522 9.0827 14.8577 14.8780 16.4330 16.4412 17.1102 17.1134 18.0391 18.0633 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 0.1231 ( 1506 PWs) bands (ev): -5.4659 -5.4642 -5.1514 -5.0935 -3.7296 -3.6979 -3.6559 -3.6232 -3.5511 -3.5272 -3.4582 -3.2918 -3.2654 -3.2390 -3.2307 -3.1902 -3.1726 -3.1494 -3.1115 -3.0855 -2.9293 -2.8958 -1.7837 -1.6836 4.1785 4.1828 5.7764 5.7940 6.2043 6.2299 7.4372 7.4501 8.6655 8.6724 9.0814 9.0938 14.7813 14.7906 16.5132 16.5217 17.0098 17.0217 18.0439 18.0647 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 0.2462 ( 1507 PWs) bands (ev): -5.3205 -5.3044 -5.2004 -5.1596 -3.7030 -3.6891 -3.6672 -3.6481 -3.5517 -3.5426 -3.4136 -3.3376 -3.2676 -3.2563 -3.2245 -3.2027 -3.1580 -3.1471 -3.1062 -3.0933 -2.7291 -2.6729 -2.3218 -2.2233 4.6660 4.6677 5.2943 5.2966 7.2142 7.2450 7.7360 7.7549 8.1900 8.2031 8.5568 8.5835 15.0803 15.0864 15.9228 15.9303 17.3301 17.3409 17.8942 17.9142 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 ( 1505 PWs) bands (ev): -5.3087 -5.2937 -5.1019 -5.0485 -3.7293 -3.6992 -3.6223 -3.5810 -3.5454 -3.4249 -3.3750 -3.2841 -3.2435 -3.2082 -3.1769 -3.1699 -3.1584 -3.1267 -3.0923 -3.0550 -2.5027 -2.4287 -1.3573 -1.2784 3.8057 3.8089 4.9036 4.9255 5.5762 5.5995 6.7163 6.7369 8.2730 8.3043 8.4690 8.4731 15.5845 15.6171 16.1260 16.1382 16.2396 16.2480 18.3730 18.3835 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 0.1231 ( 1503 PWs) bands (ev): -5.2638 -5.2547 -5.1001 -5.0520 -3.7218 -3.6943 -3.6335 -3.6033 -3.5209 -3.4349 -3.3778 -3.2877 -3.2461 -3.2181 -3.2009 -3.1845 -3.1419 -3.1163 -3.0915 -3.0574 -2.4219 -2.3752 -1.5150 -1.4397 3.6279 3.6326 4.6830 4.6924 6.1163 6.1416 6.8791 6.9092 8.2093 8.2121 8.5782 8.5968 14.9667 14.9755 16.0336 16.0449 17.0129 17.0210 18.1105 18.1170 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 0.2462 ( 1502 PWs) bands (ev): -5.1750 -5.1669 -5.1111 -5.0804 -3.6984 -3.6841 -3.6552 -3.6448 -3.4822 -3.4486 -3.3685 -3.3192 -3.2538 -3.2412 -3.2145 -3.2027 -3.1206 -3.1005 -3.0903 -3.0695 -2.1948 -2.1844 -1.8656 -1.8100 3.6668 3.6699 4.0944 4.0979 7.0002 7.0201 7.5733 7.5859 7.7499 7.7724 8.5540 8.5716 14.7779 14.7805 15.5051 15.5143 17.5046 17.5095 18.1395 18.1466 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 ( 1496 PWs) bands (ev): -5.2261 -5.2255 -5.0807 -5.0500 -3.7251 -3.7023 -3.6089 -3.5935 -3.5206 -3.4020 -3.3437 -3.2866 -3.2266 -3.2159 -3.1674 -3.1532 -3.1398 -3.1326 -3.0695 -3.0445 -1.9761 -1.9730 -1.4740 -1.4555 3.4793 3.4808 4.5373 4.5407 5.8137 5.8261 6.5765 6.6165 7.7365 7.7400 8.3180 8.3208 15.7422 15.7576 15.8480 15.8494 16.0998 16.1034 18.5136 18.5140 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 0.1231 ( 1504 PWs) bands (ev): -5.1946 -5.1925 -5.0764 -5.0483 -3.7178 -3.6977 -3.6183 -3.6161 -3.4953 -3.4163 -3.3396 -3.2944 -3.2288 -3.2259 -3.1841 -3.1809 -3.1323 -3.1104 -3.0681 -3.0472 -1.9386 -1.9385 -1.5273 -1.5095 3.2820 3.2822 4.1489 4.1519 6.2254 6.2463 6.9177 6.9629 7.9764 7.9810 8.2451 8.2507 14.9155 14.9189 15.7827 15.7970 17.2557 17.2572 17.9317 17.9326 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 0.2462 ( 1497 PWs) bands (ev): -5.1319 -5.1240 -5.0785 -5.0601 -3.6962 -3.6866 -3.6513 -3.6489 -3.4478 -3.4201 -3.3450 -3.3213 -3.2436 -3.2394 -3.2071 -3.2033 -3.1054 -3.0856 -3.0764 -3.0606 -1.8357 -1.8289 -1.6651 -1.6514 3.1921 3.1923 3.5271 3.5288 6.8327 6.8454 7.4717 7.4777 7.8739 7.9048 8.5047 8.5194 14.6061 14.6073 15.3193 15.3290 17.5750 17.5766 18.0925 18.1002 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 ( 1506 PWs) bands (ev): -5.3213 -5.3045 -5.1100 -5.0443 -3.7290 -3.6880 -3.6147 -3.6000 -3.5677 -3.4642 -3.3675 -3.2617 -3.2480 -3.2057 -3.1943 -3.1671 -3.1519 -3.1458 -3.0885 -3.0871 -2.5836 -2.5090 -1.3116 -1.2333 4.1405 4.1457 5.0839 5.0871 5.5484 5.5920 6.3620 6.3776 8.0319 8.0396 8.4425 8.4756 16.0675 16.0833 16.2686 16.2694 17.5892 17.6032 17.6155 17.6200 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 0.1231 ( 1508 PWs) bands (ev): -5.2742 -5.2645 -5.1075 -5.0482 -3.7206 -3.6808 -3.6186 -3.6116 -3.5592 -3.4770 -3.3826 -3.2730 -3.2454 -3.2155 -3.2004 -3.1711 -3.1462 -3.1431 -3.0907 -3.0871 -2.4967 -2.4525 -1.4959 -1.4199 3.9792 3.9850 4.9089 4.9111 6.2583 6.2954 6.3282 6.3361 7.7842 7.7917 8.6875 8.7053 15.7520 15.7616 16.2731 16.2775 17.6912 17.7077 17.8030 17.8038 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 0.2462 ( 1502 PWs) bands (ev): -5.1837 -5.1752 -5.1143 -5.0778 -3.6970 -3.6737 -3.6301 -3.6275 -3.5419 -3.5093 -3.3722 -3.3184 -3.2464 -3.2428 -3.2013 -3.1884 -3.1335 -3.1309 -3.0900 -3.0849 -2.2592 -2.2441 -1.8922 -1.8333 4.0378 4.0399 4.4350 4.4359 6.6031 6.6071 7.1480 7.1521 7.6373 7.6679 8.6073 8.6176 15.5497 15.5499 15.9823 15.9857 17.8801 17.8928 18.0124 18.0133 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 ( 1497 PWs) bands (ev): -5.1970 -5.1827 -5.0966 -5.0359 -3.7210 -3.6937 -3.5968 -3.5831 -3.5680 -3.4292 -3.3189 -3.2643 -3.2462 -3.2166 -3.1648 -3.1521 -3.1402 -3.1231 -3.0946 -3.0675 -1.9692 -1.9187 -1.3406 -1.2830 3.9223 3.9251 4.5988 4.6044 5.4157 5.4242 6.2409 6.2848 7.4825 7.4999 7.7057 7.7384 15.5935 15.5954 16.9376 16.9461 17.3872 17.3934 18.2502 18.2552 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 0.1231 ( 1500 PWs) bands (ev): -5.1681 -5.1585 -5.0854 -5.0314 -3.7115 -3.6853 -3.6041 -3.5976 -3.5490 -3.4449 -3.3435 -3.2881 -3.2322 -3.2182 -3.1781 -3.1593 -3.1375 -3.1150 -3.0929 -3.0707 -1.9150 -1.8786 -1.4034 -1.3522 3.7027 3.7055 4.3072 4.3128 5.4618 5.4666 6.8804 6.9160 7.2179 7.2251 8.1314 8.1513 15.6603 15.6692 16.7977 16.8150 17.4540 17.4624 17.9457 17.9543 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 0.2462 ( 1498 PWs) bands (ev): -5.1177 -5.1130 -5.0626 -5.0356 -3.6895 -3.6753 -3.6174 -3.6131 -3.5178 -3.4798 -3.3565 -3.3285 -3.2384 -3.2352 -3.1867 -3.1775 -3.1188 -3.1075 -3.0867 -3.0776 -1.7671 -1.7614 -1.5591 -1.5297 3.5502 3.5520 3.7981 3.8009 5.8697 5.8725 6.5368 6.5399 8.0183 8.0410 8.5524 8.5564 15.5962 15.6042 16.1705 16.1811 17.7194 17.7400 17.9697 17.9883 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): -5.1406 -5.1406 -5.1101 -5.0333 -3.7075 -3.7075 -3.5796 -3.5765 -3.5765 -3.4361 -3.2770 -3.2770 -3.2385 -3.2385 -3.1620 -3.1330 -3.1330 -3.1303 -3.0872 -3.0872 -1.5523 -1.5523 -1.4944 -1.4155 4.4554 4.4591 4.4612 4.4612 4.5167 4.5167 6.9652 6.9977 6.9977 7.0315 7.0338 7.0338 15.2813 15.2813 17.7595 17.7617 17.7707 17.7707 18.3955 18.3955 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 0.1231 ( 1482 PWs) bands (ev): -5.1244 -5.1244 -5.0877 -5.0239 -3.6972 -3.6972 -3.5801 -3.5801 -3.5731 -3.4529 -3.3150 -3.3150 -3.2232 -3.2232 -3.1636 -3.1402 -3.1316 -3.1316 -3.0882 -3.0882 -1.5485 -1.5485 -1.4811 -1.4170 4.1135 4.1206 4.1237 4.1237 4.7048 4.7048 6.6990 6.6990 7.5304 7.5670 7.5670 7.5827 15.7636 15.7636 17.3360 17.3366 17.3513 17.3513 18.2731 18.2731 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 0.2462 ( 1479 PWs) bands (ev): -5.0975 -5.0975 -5.0423 -5.0168 -3.6790 -3.6790 -3.5869 -3.5869 -3.5462 -3.4976 -3.3495 -3.3495 -3.2343 -3.2343 -3.1646 -3.1570 -3.1230 -3.1230 -3.0875 -3.0875 -1.5422 -1.5422 -1.4515 -1.4268 3.7132 3.7169 3.7231 3.7231 5.2320 5.2320 5.9777 5.9777 8.3563 8.3743 8.3743 8.3778 16.4820 16.4869 16.5042 16.5042 16.8393 16.8393 17.7962 17.7962 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 11.6352 ev ! total energy = -383.07254765 Ry Harris-Foulkes estimate = -383.07254765 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.89522182 Ry hartree contribution = 127.67269832 Ry xc contribution = -98.88431976 Ry ewald contribution = -233.96570438 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GaN.save init_run : 1.99s CPU 1.07s WALL ( 1 calls) electrons : 41.19s CPU 21.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 0.77s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 34.28s CPU 18.00s WALL ( 8 calls) sum_band : 5.86s CPU 3.13s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.12s CPU 0.06s WALL ( 9 calls) newd : 1.03s CPU 0.56s WALL ( 9 calls) mix_rho : 0.03s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.04s WALL ( 612 calls) cegterg : 33.68s CPU 17.69s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.10s CPU 1.07s WALL ( 288 calls) addusdens : 0.23s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 17.90s CPU 9.64s WALL ( 1062 calls) s_psi : 1.50s CPU 0.75s WALL ( 1062 calls) g_psi : 0.03s CPU 0.01s WALL ( 738 calls) cdiaghg : 13.14s CPU 6.74s WALL ( 1026 calls) cegterg:over : 0.84s CPU 0.42s WALL ( 738 calls) cegterg:upda : 0.53s CPU 0.26s WALL ( 738 calls) cegterg:last : 0.24s CPU 0.12s WALL ( 288 calls) cdiaghg:chol : 0.63s CPU 0.34s WALL ( 1026 calls) cdiaghg:inve : 0.22s CPU 0.15s WALL ( 1026 calls) cdiaghg:para : 0.69s CPU 0.36s WALL ( 2052 calls) Called by h_psi: h_psi:vloc : 15.18s CPU 8.20s WALL ( 1062 calls) h_psi:vnl : 2.70s CPU 1.44s WALL ( 1062 calls) add_vuspsi : 1.69s CPU 0.87s WALL ( 1062 calls) General routines calbec : 1.34s CPU 0.75s WALL ( 1350 calls) fft : 0.14s CPU 0.08s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 16.95s CPU 9.20s WALL ( 161280 calls) interpolate : 0.04s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 10.45s CPU 5.73s WALL ( 161611 calls) PWSCF : 45.63s CPU 27.79s WALL This run was terminated on: 4: 0:13 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=