Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 53 15 2539 1241 197 Max 86 54 16 2542 1255 200 Sum 3077 1917 561 91441 44967 7139 bravais-lattice index = 14 lattice parameter (alat) = 10.9774 a.u. unit-cell volume = 940.4795 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 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)= 10.977418 celldm(2)= 1.000000 celldm(3)= 0.710966 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 0.710966 ) 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 1.406538 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2344229), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4688458), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7032688), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2344229), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4688458), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7032688), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2344229), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4688458), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7032688), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2344229), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4688458), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7032688), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2344229), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4688458), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7032688), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2344229), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4688458), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7032688), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 91441 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 44967 G-vectors FFT dimensions: ( 50, 50, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 338, 40) NL pseudopotentials 0.19 Mb ( 169, 72) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2542) G-vector shells 0.01 Mb ( 1224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 338, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 72, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99986, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 18.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 3.5 secs total energy = -109.99797729 Ry Harris-Foulkes estimate = -110.35192963 Ry estimated scf accuracy < 0.58816325 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 5.4 secs total energy = -110.10979164 Ry Harris-Foulkes estimate = -110.34297080 Ry estimated scf accuracy < 0.47652090 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -110.20971591 Ry Harris-Foulkes estimate = -110.21844908 Ry estimated scf accuracy < 0.01939033 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 2.9 total cpu time spent up to now is 8.8 secs total energy = -110.21433627 Ry Harris-Foulkes estimate = -110.21504851 Ry estimated scf accuracy < 0.00208752 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-06, avg # of iterations = 3.0 total cpu time spent up to now is 10.5 secs total energy = -110.21466108 Ry Harris-Foulkes estimate = -110.21466402 Ry estimated scf accuracy < 0.00001611 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-08, avg # of iterations = 4.2 total cpu time spent up to now is 12.7 secs total energy = -110.21466912 Ry Harris-Foulkes estimate = -110.21467011 Ry estimated scf accuracy < 0.00000370 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs total energy = -110.21466976 Ry Harris-Foulkes estimate = -110.21466977 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.2 total cpu time spent up to now is 15.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -16.1346 -16.1346 -15.9632 -15.9632 -12.0858 -12.0858 -11.9918 -11.9918 -6.6122 -6.6122 -6.6120 -6.6120 -6.2177 -6.2177 -6.2076 -6.2076 -4.8127 -4.8127 -4.4950 -4.4950 -0.5187 -0.5187 -0.1935 -0.1935 0.0787 0.0787 0.3033 0.3033 0.5386 0.5386 0.6112 0.6112 3.6856 3.6856 5.1838 5.1838 6.1543 6.1544 7.6084 7.6089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2344 ( 5621 PWs) bands (ev): -16.1147 -16.1147 -15.9544 -15.9544 -12.0916 -12.0916 -11.9610 -11.9610 -6.5735 -6.5735 -6.5719 -6.5719 -6.1992 -6.1992 -6.1897 -6.1897 -4.8636 -4.8636 -4.5813 -4.5813 -0.6430 -0.6430 -0.3883 -0.3883 -0.2897 -0.2897 -0.0300 -0.0300 0.3233 0.3233 0.5768 0.5768 4.4500 4.4500 5.8787 5.8788 6.5117 6.5117 7.6463 7.7542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4688 ( 5634 PWs) bands (ev): -16.0743 -16.0743 -15.9367 -15.9367 -12.1028 -12.1028 -11.8999 -11.8999 -6.4923 -6.4923 -6.4876 -6.4876 -6.1629 -6.1629 -6.1546 -6.1546 -4.9525 -4.9525 -4.7473 -4.7473 -1.2142 -1.2142 -0.9209 -0.9209 -0.5667 -0.5667 -0.4839 -0.4839 0.2030 0.2030 0.5053 0.5053 5.8345 5.8345 7.0790 7.0790 7.4149 7.4149 7.6139 7.6176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7033 ( 5650 PWs) bands (ev): -16.0536 -16.0536 -15.9278 -15.9278 -12.1087 -12.1087 -11.8690 -11.8690 -6.4495 -6.4495 -6.4430 -6.4430 -6.1453 -6.1453 -6.1375 -6.1375 -4.9902 -4.9902 -4.8273 -4.8273 -1.5382 -1.5382 -1.1330 -1.1330 -0.7372 -0.7372 -0.5819 -0.5819 0.1601 0.1601 0.4682 0.4682 6.8477 6.8477 7.3189 7.3189 7.5753 7.5753 7.5757 7.5757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5613 PWs) bands (ev): -16.1051 -16.1051 -15.9834 -15.9834 -12.0972 -12.0972 -12.0335 -12.0335 -6.5552 -6.5552 -6.4681 -6.4681 -6.2729 -6.2729 -6.1885 -6.1885 -4.7645 -4.7645 -4.5355 -4.5355 -0.5846 -0.5846 -0.2092 -0.2092 -0.1650 -0.1650 0.2223 0.2223 0.3623 0.3623 0.4471 0.4471 4.3099 4.3099 5.3780 5.3780 6.5929 6.5929 7.6444 7.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2344 ( 5613 PWs) bands (ev): -16.0877 -16.0877 -15.9740 -15.9740 -12.0910 -12.0910 -12.0009 -12.0009 -6.5188 -6.5188 -6.4620 -6.4620 -6.2516 -6.2516 -6.2012 -6.2012 -4.8305 -4.8305 -4.6343 -4.6343 -0.6317 -0.6317 -0.4336 -0.4336 -0.2534 -0.2534 -0.0153 -0.0153 0.1638 0.1638 0.3893 0.3893 4.8825 4.8825 5.9944 5.9944 6.5960 6.5960 7.5867 7.5867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4688 ( 5619 PWs) bands (ev): -16.0523 -16.0523 -15.9549 -15.9549 -12.0779 -12.0779 -11.9351 -11.9351 -6.4546 -6.4546 -6.4419 -6.4419 -6.2289 -6.2289 -6.2076 -6.2076 -4.9543 -4.9543 -4.8215 -4.8215 -1.0340 -1.0340 -0.8314 -0.8314 -0.4590 -0.4590 -0.3036 -0.3036 0.0882 0.0882 0.3870 0.3870 5.8455 5.8455 6.4327 6.4327 7.1451 7.1451 7.4876 7.4877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7033 ( 5616 PWs) bands (ev): -16.0343 -16.0343 -15.9453 -15.9453 -12.0715 -12.0715 -11.9016 -11.9016 -6.4521 -6.4521 -6.4023 -6.4023 -6.2421 -6.2421 -6.1868 -6.1868 -5.0125 -5.0125 -4.9108 -4.9108 -1.2866 -1.2866 -1.0047 -1.0047 -0.5764 -0.5764 -0.3398 -0.3398 0.0598 0.0598 0.4047 0.4047 6.2965 6.2965 6.3411 6.3411 7.4320 7.4320 7.5810 7.5810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5612 PWs) bands (ev): -16.0397 -16.0397 -16.0397 -16.0397 -12.0915 -12.0915 -12.0915 -12.0915 -6.4156 -6.4156 -6.4156 -6.4156 -6.2418 -6.2418 -6.2418 -6.2418 -4.6469 -4.6469 -4.6469 -4.6469 -0.5858 -0.5858 -0.5858 -0.5858 -0.0131 -0.0131 -0.0131 -0.0131 0.3027 0.3027 0.3027 0.3027 5.2262 5.2262 5.2262 5.2262 7.3832 7.3832 7.3832 7.3832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2344 ( 5596 PWs) bands (ev): -16.0271 -16.0271 -16.0271 -16.0271 -12.0653 -12.0653 -12.0653 -12.0653 -6.3865 -6.3865 -6.3865 -6.3865 -6.2776 -6.2776 -6.2776 -6.2776 -4.7460 -4.7460 -4.7460 -4.7460 -0.5215 -0.5215 -0.5215 -0.5215 -0.0975 -0.0975 -0.0975 -0.0975 0.0668 0.0668 0.0668 0.0668 5.7416 5.7416 5.7416 5.7416 7.0401 7.0401 7.0401 7.0401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4688 ( 5612 PWs) bands (ev): -16.0017 -16.0017 -16.0017 -16.0017 -12.0117 -12.0117 -12.0117 -12.0117 -6.3559 -6.3559 -6.3559 -6.3559 -6.3261 -6.3261 -6.3261 -6.3261 -4.9281 -4.9281 -4.9281 -4.9281 -0.7517 -0.7517 -0.7517 -0.7517 -0.2086 -0.2086 -0.2086 -0.2086 0.0424 0.0424 0.0424 0.0424 5.9920 5.9920 5.9920 5.9920 7.0663 7.0663 7.0663 7.0663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7033 ( 5620 PWs) bands (ev): -15.9888 -15.9888 -15.9888 -15.9888 -11.9842 -11.9842 -11.9842 -11.9842 -6.3974 -6.3974 -6.3974 -6.3974 -6.2957 -6.2957 -6.2957 -6.2957 -5.0126 -5.0126 -5.0126 -5.0126 -0.9406 -0.9406 -0.9406 -0.9406 -0.2640 -0.2640 -0.2640 -0.2640 0.1547 0.1547 0.1547 0.1547 5.7005 5.7005 5.7005 5.7005 7.5632 7.5632 7.5632 7.5632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 5629 PWs) bands (ev): -16.0823 -16.0823 -15.9959 -15.9959 -12.1138 -12.1138 -12.0709 -12.0709 -6.5018 -6.5018 -6.3504 -6.3504 -6.3166 -6.3166 -6.1390 -6.1390 -4.7273 -4.7273 -4.5622 -4.5622 -0.7875 -0.7875 -0.5476 -0.5476 -0.0980 -0.0980 0.1705 0.1705 0.2786 0.2786 0.4616 0.4616 4.8482 4.8482 5.7486 5.7486 6.8104 6.8104 7.6712 7.6712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2344 ( 5610 PWs) bands (ev): -16.0669 -16.0669 -15.9862 -15.9862 -12.0968 -12.0968 -12.0347 -12.0347 -6.5195 -6.5195 -6.3481 -6.3481 -6.3241 -6.3241 -6.1250 -6.1250 -4.8122 -4.8122 -4.6760 -4.6760 -0.7371 -0.7371 -0.6059 -0.6059 -0.2437 -0.2437 0.0262 0.0262 0.1281 0.1281 0.4319 0.4319 5.2098 5.2098 6.1832 6.1832 6.5508 6.5508 7.5300 7.5301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4688 ( 5618 PWs) bands (ev): -16.0358 -16.0358 -15.9668 -15.9668 -12.0614 -12.0614 -11.9609 -11.9609 -6.5627 -6.5627 -6.4122 -6.4122 -6.2685 -6.2685 -6.0977 -6.0977 -4.9756 -4.9756 -4.8898 -4.8898 -0.9028 -0.9028 -0.7648 -0.7648 -0.4355 -0.4355 -0.0707 -0.0707 -0.0160 -0.0160 0.4435 0.4435 5.6960 5.6960 6.0880 6.0880 6.6952 6.6953 7.2290 7.2291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7033 ( 5614 PWs) bands (ev): -16.0201 -16.0201 -15.9571 -15.9571 -12.0434 -12.0434 -11.9229 -11.9229 -6.5884 -6.5884 -6.4447 -6.4447 -6.2388 -6.2388 -6.0847 -6.0847 -5.0552 -5.0552 -4.9913 -4.9913 -1.0659 -1.0659 -0.8736 -0.8736 -0.4376 -0.4376 -0.1148 -0.1148 -0.0160 -0.0160 0.4560 0.4560 5.8546 5.8546 5.8940 5.8940 6.7693 6.7693 7.0801 7.0801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5624 PWs) bands (ev): -16.0338 -16.0338 -16.0338 -16.0338 -12.1190 -12.1190 -12.1190 -12.1190 -6.4084 -6.4084 -6.4072 -6.4072 -6.1545 -6.1545 -6.1539 -6.1539 -4.6406 -4.6406 -4.6399 -4.6399 -0.9181 -0.9181 -0.8970 -0.8970 0.0146 0.0146 0.0752 0.0752 0.3014 0.3014 0.3367 0.3367 5.7473 5.7473 5.7649 5.7649 7.3754 7.3754 7.3862 7.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2344 ( 5614 PWs) bands (ev): -16.0223 -16.0223 -16.0223 -16.0223 -12.0854 -12.0854 -12.0853 -12.0853 -6.4512 -6.4512 -6.4499 -6.4499 -6.1468 -6.1468 -6.1462 -6.1462 -4.7603 -4.7603 -4.7591 -4.7591 -0.7912 -0.7912 -0.7726 -0.7726 -0.1354 -0.1354 -0.0929 -0.0929 0.2671 0.2671 0.2881 0.2881 5.9549 5.9549 5.9739 5.9739 7.0011 7.0011 7.0087 7.0087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4688 ( 5620 PWs) bands (ev): -15.9991 -15.9991 -15.9991 -15.9991 -12.0158 -12.0158 -12.0158 -12.0158 -6.5512 -6.5512 -6.5499 -6.5499 -6.1227 -6.1227 -6.1220 -6.1220 -4.9806 -4.9806 -4.9789 -4.9789 -0.7045 -0.7045 -0.6932 -0.6932 -0.2738 -0.2738 -0.2635 -0.2635 0.2925 0.2925 0.2931 0.2931 5.6676 5.6676 5.6765 5.6765 6.7803 6.7803 6.7925 6.7926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7033 ( 5616 PWs) bands (ev): -15.9874 -15.9874 -15.9874 -15.9874 -11.9799 -11.9799 -11.9799 -11.9799 -6.6065 -6.6065 -6.6053 -6.6053 -6.1080 -6.1080 -6.1073 -6.1073 -5.0836 -5.0836 -5.0818 -5.0818 -0.7898 -0.7898 -0.7678 -0.7678 -0.2309 -0.2309 -0.2012 -0.2012 0.3259 0.3259 0.3347 0.3347 5.3545 5.3545 5.3607 5.3607 6.7417 6.7417 6.7581 6.7581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5652 PWs) bands (ev): -16.0280 -16.0280 -16.0280 -16.0280 -12.1462 -12.1462 -12.1462 -12.1462 -6.4033 -6.4033 -6.4033 -6.4033 -6.0591 -6.0591 -6.0591 -6.0591 -4.6344 -4.6344 -4.6344 -4.6344 -1.1648 -1.1648 -1.1648 -1.1648 0.0290 0.0290 0.0290 0.0290 0.3524 0.3524 0.3524 0.3524 6.6494 6.6494 6.6494 6.6494 7.0912 7.0912 7.0912 7.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2344 ( 5632 PWs) bands (ev): -16.0176 -16.0176 -16.0176 -16.0176 -12.1053 -12.1053 -12.1053 -12.1053 -6.4775 -6.4775 -6.4775 -6.4775 -6.0491 -6.0491 -6.0491 -6.0491 -4.7779 -4.7779 -4.7779 -4.7779 -0.9546 -0.9546 -0.9546 -0.9546 -0.1086 -0.1086 -0.1086 -0.1086 0.3688 0.3688 0.3688 0.3688 6.4256 6.4256 6.4256 6.4256 6.9138 6.9138 6.9138 6.9138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4688 ( 5600 PWs) bands (ev): -15.9965 -15.9965 -15.9965 -15.9965 -12.0200 -12.0200 -12.0200 -12.0200 -6.6330 -6.6330 -6.6330 -6.6330 -6.0289 -6.0289 -6.0289 -6.0289 -5.0341 -5.0341 -5.0341 -5.0341 -0.6046 -0.6046 -0.6046 -0.6046 -0.2986 -0.2986 -0.2986 -0.2986 0.4729 0.4729 0.4729 0.4729 5.4025 5.4025 5.4025 5.4025 6.7733 6.7734 6.7736 6.7738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7033 ( 5600 PWs) bands (ev): -15.9859 -15.9859 -15.9859 -15.9859 -11.9755 -11.9755 -11.9755 -11.9755 -6.7145 -6.7145 -6.7145 -6.7145 -6.0187 -6.0187 -6.0187 -6.0187 -5.1507 -5.1507 -5.1507 -5.1507 -0.6087 -0.6087 -0.6087 -0.6087 -0.1777 -0.1777 -0.1777 -0.1777 0.5334 0.5334 0.5334 0.5334 4.9465 4.9465 4.9465 4.9465 6.4855 6.4855 6.4855 6.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.7956 ev ! total energy = -110.21466978 Ry Harris-Foulkes estimate = -110.21466978 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.42522784 Ry hartree contribution = 25.23737187 Ry xc contribution = -33.93937863 Ry ewald contribution = -72.08743519 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H4BrN.save init_run : 0.69s CPU 0.91s WALL ( 1 calls) electrons : 13.64s CPU 14.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.59s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 11.70s CPU 12.23s WALL ( 8 calls) sum_band : 1.73s CPU 1.75s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.11s CPU 0.10s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 408 calls) cegterg : 11.46s CPU 11.60s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.06s WALL ( 192 calls) addusdens : 0.09s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 7.60s CPU 7.81s WALL ( 751 calls) s_psi : 0.17s CPU 0.19s WALL ( 751 calls) g_psi : 0.03s CPU 0.03s WALL ( 535 calls) cdiaghg : 2.91s CPU 2.79s WALL ( 727 calls) cegterg:over : 0.44s CPU 0.38s WALL ( 535 calls) cegterg:upda : 0.32s CPU 0.33s WALL ( 535 calls) cegterg:last : 0.09s CPU 0.13s WALL ( 192 calls) cdiaghg:chol : 0.14s CPU 0.17s WALL ( 727 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 727 calls) cdiaghg:para : 0.18s CPU 0.17s WALL ( 1454 calls) Called by h_psi: h_psi:vloc : 6.93s CPU 7.17s WALL ( 751 calls) h_psi:vnl : 0.60s CPU 0.60s WALL ( 751 calls) add_vuspsi : 0.24s CPU 0.22s WALL ( 751 calls) General routines calbec : 0.46s CPU 0.48s WALL ( 943 calls) fft : 0.11s CPU 0.10s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 7.58s CPU 7.83s WALL ( 100744 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 3.12s CPU 3.19s WALL ( 101075 calls) PWSCF : 16.06s CPU 19.78s WALL This run was terminated on: 16: 3: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=