Program PWSCF v.5.1.1 starts on 30Oct2015 at 20:46:59 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 36 20 6 1166 470 78 Max 37 21 7 1173 489 81 Sum 1765 973 293 56115 22887 3791 bravais-lattice index = 14 lattice parameter (alat) = 8.3318 a.u. unit-cell volume = 578.3847 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 8.331802 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Al 3.00 26.98150 Al( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops. (no inversion) found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 56115 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 22887 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 132, 50) NL pseudopotentials 0.19 Mb ( 66, 192) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1166) G-vector shells 0.00 Mb ( 338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 132, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.29 Mb ( 192, 2, 50) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 41.99047, renormalised to 42.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 66.3 secs per-process dynamical memory: 41.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 74.7 secs total energy = -268.35034768 Ry Harris-Foulkes estimate = -269.29453883 Ry estimated scf accuracy < 2.33695675 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 79.2 secs total energy = -268.61605801 Ry Harris-Foulkes estimate = -268.65056123 Ry estimated scf accuracy < 0.13617937 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 84.0 secs total energy = -268.63083983 Ry Harris-Foulkes estimate = -268.63206148 Ry estimated scf accuracy < 0.02806621 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 1.6 total cpu time spent up to now is 87.5 secs total energy = -268.63180324 Ry Harris-Foulkes estimate = -268.63175322 Ry estimated scf accuracy < 0.00080097 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 4.2 total cpu time spent up to now is 92.6 secs total energy = -268.63191887 Ry Harris-Foulkes estimate = -268.63191911 Ry estimated scf accuracy < 0.00005740 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.1 total cpu time spent up to now is 96.8 secs total energy = -268.63192651 Ry Harris-Foulkes estimate = -268.63192923 Ry estimated scf accuracy < 0.00001265 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.9 secs total energy = -268.63192896 Ry Harris-Foulkes estimate = -268.63192824 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 105.1 secs total energy = -268.63192916 Ry Harris-Foulkes estimate = -268.63192919 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 109.1 secs total energy = -268.63192918 Ry Harris-Foulkes estimate = -268.63192917 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 2.6 total cpu time spent up to now is 113.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -7.5915 -7.5915 -5.9400 -5.9400 -5.9400 -5.9400 -5.7839 -5.7839 -4.9367 -4.9367 -4.9367 -4.9367 -4.0052 -4.0052 -4.0052 -4.0052 -3.8991 -3.8991 1.8228 1.8228 2.8123 2.8123 2.8123 2.8123 5.5568 5.5568 5.5955 5.5955 5.5955 5.5955 5.6654 5.6654 5.6655 5.6655 5.6655 5.6655 7.6511 7.6511 7.6705 7.6705 7.6705 7.6705 11.0178 11.0178 11.0253 11.0253 11.0253 11.0253 11.1446 11.1446 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 k = 0.0000 0.0000 0.1667 ( 2869 PWs) bands (ev): -7.4660 -7.4660 -5.9820 -5.9820 -5.9454 -5.9454 -5.8095 -5.8095 -4.9539 -4.9539 -4.9223 -4.9223 -4.1789 -4.1789 -3.9792 -3.9792 -3.8996 -3.8996 2.0448 2.0448 2.9440 2.9440 3.0438 3.0438 5.2627 5.2627 5.3330 5.3330 5.3522 5.3522 5.4074 5.4074 5.7442 5.7442 5.7524 5.7524 7.0457 7.0457 7.4995 7.4995 7.5103 7.5103 11.3709 11.3709 11.6221 11.6221 11.6302 11.6302 11.8393 11.8393 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 k = 0.0000 0.0000 0.3333 ( 2846 PWs) bands (ev): -7.1146 -7.1146 -6.1854 -6.1854 -5.9576 -5.9576 -5.8508 -5.8508 -4.9885 -4.9885 -4.9079 -4.9079 -4.5177 -4.5177 -3.9281 -3.9281 -3.8548 -3.8548 2.5514 2.5514 3.3132 3.3132 3.6890 3.6890 4.5683 4.5683 4.8029 4.8029 4.8813 4.8813 4.9063 4.9063 5.9006 5.9006 6.0497 6.0497 6.0585 6.0585 7.0946 7.0946 7.1029 7.1029 12.3423 12.3423 12.9404 12.9404 12.9463 12.9463 12.9716 12.9716 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 k = 0.0000 0.0000-0.5000 ( 2874 PWs) bands (ev): -6.6732 -6.6732 -6.5722 -6.5722 -5.9636 -5.9636 -5.8649 -5.8649 -5.0203 -5.0203 -4.9012 -4.9012 -4.6503 -4.6503 -3.9022 -3.9022 -3.8301 -3.8301 2.9395 2.9395 3.6784 3.6784 3.9955 3.9955 4.3277 4.3277 4.5447 4.5447 4.6852 4.6852 4.7119 4.7119 4.9528 4.9528 6.3819 6.3819 6.3875 6.3875 6.7163 6.7163 6.7224 6.7224 13.2688 13.2688 13.2744 13.2744 13.7660 13.7660 13.7663 13.7663 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 k = 0.0000 0.1667 0.1667 ( 2843 PWs) bands (ev): -7.3463 -7.3454 -6.0119 -5.9930 -5.9741 -5.9485 -5.8519 -5.8159 -4.9615 -4.9506 -4.9313 -4.9115 -4.1881 -4.1864 -4.0881 -4.0863 -3.9364 -3.8979 2.2153 2.2167 3.0834 3.0861 3.1284 3.1323 4.5208 4.5399 5.4121 5.4140 5.4770 5.4800 5.4969 5.5122 5.6322 5.6360 5.8398 5.8405 6.3685 6.3728 7.3229 7.3300 7.6461 7.6477 11.9216 11.9336 11.9371 11.9375 12.0074 12.0104 12.3317 12.3324 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 k = 0.0000 0.1667 0.3333 ( 2833 PWs) bands (ev): -7.0146 -7.0106 -6.1803 -6.1497 -5.9951 -5.9634 -5.8951 -5.8421 -4.9887 -4.9761 -4.9180 -4.9040 -4.4955 -4.4617 -4.0633 -4.0191 -3.9297 -3.8777 2.5746 2.5775 3.2866 3.2895 3.5678 3.5701 3.8760 3.8933 4.7782 4.7848 5.2331 5.2409 5.4499 5.4607 5.7506 5.7652 5.7998 5.8027 6.1149 6.1269 6.8783 6.8865 7.3750 7.3821 12.8269 12.8363 13.0151 13.0185 13.2232 13.2270 13.3181 13.3207 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 k = 0.0000 0.1667-0.5000 ( 2852 PWs) bands (ev): -6.6226 -6.6052 -6.4979 -6.4928 -5.9937 -5.9806 -5.8909 -5.8607 -5.0260 -4.9954 -4.9083 -4.9015 -4.6289 -4.6024 -3.9938 -3.9936 -3.9181 -3.8842 2.7849 2.7877 3.2947 3.3080 3.9974 3.9991 4.0064 4.0082 4.3027 4.3087 4.4797 4.4818 5.4751 5.4922 5.5041 5.5089 6.1511 6.1534 6.4408 6.4412 6.6765 6.6916 6.8998 6.9068 13.6229 13.6249 13.6540 13.6707 13.9300 13.9327 13.9961 13.9965 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 k = 0.0000 0.3333 0.3333 ( 2844 PWs) bands (ev): -6.7474 -6.7334 -6.1614 -6.1531 -6.0650 -6.0645 -5.9098 -5.8509 -4.9876 -4.9614 -4.9337 -4.9071 -4.4247 -4.4166 -4.2772 -4.2689 -4.0182 -3.9473 2.6157 2.6165 3.1145 3.1304 3.3335 3.3376 3.8220 3.8224 4.4258 4.4280 5.0874 5.0876 5.1763 5.1777 6.2480 6.2641 6.2758 6.2815 6.3520 6.3688 6.3796 6.3804 7.4766 7.4795 13.5755 13.5859 13.9403 13.9421 13.9920 13.9955 14.1495 14.1575 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 k = 0.0000 0.3333-0.5000 ( 2858 PWs) bands (ev): -6.4774 -6.4435 -6.3231 -6.3215 -6.1148 -6.0494 -5.8793 -5.8722 -4.9932 -4.9784 -4.9255 -4.9135 -4.5344 -4.4836 -4.2326 -4.2196 -4.1005 -4.0352 2.5922 2.5942 2.9621 2.9764 3.5568 3.5589 3.7293 3.7363 4.4058 4.4075 4.4237 4.4274 5.5761 5.5790 5.8192 5.8242 6.4200 6.4287 6.4765 6.4774 6.9957 7.0064 7.1378 7.1453 14.4344 14.4355 14.4746 14.4909 14.5508 14.5554 14.8284 14.8343 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 k = 0.0000-0.5000-0.5000 ( 2832 PWs) bands (ev): -6.3045 -6.3045 -6.2582 -6.2582 -6.1799 -6.1799 -5.8603 -5.8603 -4.9595 -4.9595 -4.9440 -4.9440 -4.3995 -4.3995 -4.3530 -4.3530 -4.2189 -4.2189 2.5722 2.5722 3.0215 3.0215 3.2801 3.2801 3.2824 3.2824 4.9115 4.9115 4.9274 4.9274 4.9410 4.9410 5.2095 5.2095 6.8824 6.8824 7.0437 7.0437 7.0562 7.0562 7.0698 7.0698 15.2085 15.2085 15.2389 15.2389 15.2466 15.2466 15.6090 15.6093 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 k = 0.1667 0.1667 0.1667 ( 2839 PWs) bands (ev): -7.2316 -7.2316 -6.0293 -6.0139 -5.9777 -5.9777 -5.8493 -5.8493 -4.9613 -4.9435 -4.9435 -4.9074 -4.1921 -4.1921 -4.1227 -4.0830 -4.0070 -4.0070 2.2789 2.2789 3.1008 3.1019 3.1019 3.1062 4.7518 4.7518 4.9453 4.9453 4.9498 4.9557 5.7663 5.7663 5.9331 5.9331 5.9365 5.9365 5.9482 5.9500 7.5013 7.5013 7.5137 7.5162 12.2360 12.2360 12.3308 12.3308 12.3332 12.3356 12.6734 12.6734 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 k = 0.1667 0.1667 0.3333 ( 2845 PWs) bands (ev): -6.9204 -6.9160 -6.1671 -6.1425 -6.0060 -5.9904 -5.9074 -5.8446 -4.9808 -4.9708 -4.9259 -4.9032 -4.4660 -4.4189 -4.0865 -4.0847 -3.9811 -3.9678 2.3787 2.3823 2.9823 2.9829 3.2766 3.2795 4.3447 4.3563 4.6718 4.6737 4.8305 4.8359 5.7074 5.7226 5.9197 5.9213 5.9370 5.9421 6.2240 6.2248 7.1541 7.1550 7.2870 7.2956 13.1302 13.1427 13.2450 13.2459 13.3952 13.3975 13.5031 13.5048 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 k = 0.1667 0.1667-0.5000 ( 2856 PWs) bands (ev): -6.5759 -6.5480 -6.4326 -6.4298 -6.0124 -5.9975 -5.9221 -5.8423 -5.0181 -4.9825 -4.9163 -4.9019 -4.6003 -4.5564 -4.0655 -4.0544 -3.9516 -3.9387 2.3946 2.4005 2.8910 2.8932 3.6462 3.6531 3.9522 3.9545 4.4797 4.4966 4.6580 4.6595 5.7943 5.8115 5.8189 5.8247 6.5228 6.5248 6.5262 6.5332 6.6732 6.6889 6.8195 6.8199 13.8178 13.8239 13.9063 13.9217 14.1245 14.1246 14.2016 14.2040 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 k = 0.1667 0.3333 0.3333 ( 2853 PWs) bands (ev): -6.6768 -6.6652 -6.1667 -6.1583 -6.0764 -6.0698 -5.8844 -5.8475 -4.9752 -4.9580 -4.9411 -4.9064 -4.4069 -4.3884 -4.2425 -4.2419 -4.0647 -4.0011 2.1475 2.1519 2.6868 2.6881 2.8731 2.8750 3.7724 3.7737 4.7173 4.7286 5.4854 5.4866 5.5234 5.5239 6.3603 6.3634 6.3664 6.3842 6.4648 6.4651 6.8195 6.8255 7.4079 7.4105 13.7306 13.7413 14.0442 14.0467 14.1186 14.1205 14.1675 14.1720 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 k = 0.1667 0.3333-0.5000 ( 2840 PWs) bands (ev): -6.4483 -6.4074 -6.3128 -6.2839 -6.1210 -6.0665 -5.8740 -5.8318 -4.9828 -4.9677 -4.9339 -4.9109 -4.5003 -4.4339 -4.2437 -4.2074 -4.0950 -4.0451 2.0592 2.0645 2.5126 2.5154 3.0266 3.0289 3.1622 3.1658 5.0308 5.0468 5.1673 5.1693 6.1381 6.1410 6.2740 6.2811 6.4930 6.4994 6.5733 6.5835 6.9748 6.9867 7.0992 7.1055 14.3608 14.3715 14.6042 14.6151 14.6975 14.7036 14.8936 14.8962 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 k = 0.1667-0.5000-0.5000 ( 2868 PWs) bands (ev): -6.2953 -6.2953 -6.2609 -6.2609 -6.1778 -6.1778 -5.8182 -5.8182 -4.9570 -4.9570 -4.9372 -4.9372 -4.3602 -4.3602 -4.3183 -4.3183 -4.1945 -4.1945 2.0261 2.0261 2.5524 2.5524 2.6779 2.6779 2.6851 2.6851 5.5984 5.5984 5.6259 5.6259 5.6338 5.6338 5.8035 5.8035 6.8926 6.8926 7.0646 7.0646 7.0755 7.0755 7.0781 7.0781 14.8237 14.8237 15.2805 15.2805 15.3808 15.3808 15.3888 15.3888 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 k = 0.3333 0.3333 0.3333 ( 2857 PWs) bands (ev): -6.4999 -6.4999 -6.1923 -6.1823 -6.1121 -6.1121 -5.8169 -5.8169 -4.9536 -4.9523 -4.9523 -4.9094 -4.3618 -4.3618 -4.2265 -4.1919 -4.1087 -4.1087 1.6616 1.6616 2.2383 2.2383 2.2462 2.2463 2.9262 2.9262 5.8753 5.8753 5.9387 5.9387 5.9388 5.9392 6.5583 6.5583 6.6763 6.6763 6.6892 6.6906 7.2150 7.2150 7.2298 7.2328 13.7956 13.7956 14.4167 14.4167 14.7069 14.7069 14.7099 14.7133 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 k = 0.3333 0.3333-0.5000 ( 2852 PWs) bands (ev): -6.3689 -6.3279 -6.2750 -6.2499 -6.1390 -6.1315 -5.7894 -5.7730 -4.9563 -4.9523 -4.9424 -4.9138 -4.3959 -4.3205 -4.2541 -4.2263 -4.1010 -4.0865 1.4822 1.4855 1.9875 1.9883 2.2803 2.2831 2.3776 2.3785 6.0341 6.0519 6.0864 6.0880 6.6884 6.6901 6.7232 6.7302 6.8437 6.8451 6.8879 6.8942 6.9508 6.9637 7.0467 7.0472 13.9749 13.9830 14.6396 14.6434 15.1523 15.1552 15.4424 15.4431 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 k = 0.3333-0.5000-0.5000 ( 2884 PWs) bands (ev): -6.2773 -6.2773 -6.2660 -6.2660 -6.1711 -6.1711 -5.7337 -5.7337 -4.9454 -4.9454 -4.9289 -4.9289 -4.2749 -4.2749 -4.2532 -4.2532 -4.1356 -4.1356 1.3014 1.3014 1.9134 1.9134 1.9441 1.9441 1.9514 1.9514 6.5580 6.5580 6.5643 6.5643 6.6687 6.6687 6.7105 6.7105 6.9137 6.9137 7.0860 7.0860 7.1179 7.1179 7.1331 7.1331 13.7974 13.7974 14.9291 14.9291 14.9633 14.9633 14.9675 14.9675 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 k =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -6.2687 -6.2687 -6.2687 -6.2687 -6.1663 -6.1663 -5.6917 -5.6917 -4.9314 -4.9314 -4.9314 -4.9314 -4.2265 -4.2265 -4.2265 -4.2265 -4.0994 -4.0994 1.0149 1.0149 1.6529 1.6529 1.6660 1.6660 1.6660 1.6660 6.9167 6.9167 6.9277 6.9277 6.9277 6.9277 7.0919 7.0919 7.0919 7.0919 7.1647 7.1647 7.1972 7.1972 7.1972 7.1972 13.3266 13.3266 14.6387 14.6387 14.6452 14.6452 14.6452 14.6452 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 the Fermi energy is 9.8227 ev ! total energy = -268.63192918 Ry Harris-Foulkes estimate = -268.63192918 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.30856368 Ry hartree contribution = 98.88264670 Ry xc contribution = -75.12140619 Ry ewald contribution = -163.08460601 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Al3GaN4.save init_run : 6.34s CPU 24.72s WALL ( 1 calls) electrons : 44.44s CPU 47.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 3.21s WALL ( 1 calls) potinit : 0.80s CPU 3.42s WALL ( 1 calls) Called by electrons: c_bands : 34.59s CPU 34.98s WALL ( 10 calls) sum_band : 6.18s CPU 6.91s WALL ( 10 calls) v_of_rho : 0.52s CPU 2.37s WALL ( 11 calls) v_h : 0.04s CPU 0.06s WALL ( 11 calls) v_xc : 0.47s CPU 1.63s WALL ( 11 calls) newd : 2.84s CPU 3.27s WALL ( 11 calls) mix_rho : 0.42s CPU 1.53s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 420 calls) cegterg : 32.85s CPU 33.12s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.93s WALL ( 200 calls) addusdens : 0.86s CPU 0.88s WALL ( 10 calls) Called by *egterg: h_psi : 18.43s CPU 19.66s WALL ( 707 calls) s_psi : 3.13s CPU 3.29s WALL ( 707 calls) g_psi : 0.04s CPU 0.03s WALL ( 487 calls) cdiaghg : 7.10s CPU 7.09s WALL ( 687 calls) cegterg:over : 2.55s CPU 2.36s WALL ( 487 calls) cegterg:upda : 0.25s CPU 0.40s WALL ( 487 calls) cegterg:last : 0.14s CPU 0.20s WALL ( 200 calls) Called by h_psi: h_psi:vloc : 12.15s CPU 12.46s WALL ( 707 calls) h_psi:vnl : 6.26s CPU 7.17s WALL ( 707 calls) add_vuspsi : 2.14s CPU 2.49s WALL ( 707 calls) General routines calbec : 5.54s CPU 5.96s WALL ( 907 calls) fft : 1.06s CPU 2.34s WALL ( 325 calls) ffts : 0.03s CPU 0.14s WALL ( 84 calls) fftw : 14.19s CPU 14.31s WALL ( 124672 calls) interpolate : 0.14s CPU 0.26s WALL ( 84 calls) Parallel routines fft_scatter : 11.75s CPU 11.31s WALL ( 125081 calls) PWSCF : 0m57.33s CPU 1m58.05s WALL This run was terminated on: 20:48:53 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=