Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:23 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 13 7 2 667 261 44 Max 14 8 3 682 280 59 Sum 499 271 85 24355 9683 1783 bravais-lattice index = 14 lattice parameter (alat) = 4.7432 a.u. unit-cell volume = 246.3206 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.743212 celldm(2)= 1.000000 celldm(3)= 2.665339 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 2.665339 ) 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 0.375187 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 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 B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with 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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0937967), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1875934), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0937967), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1875934), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0937967), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1875934), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0937967), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1875934), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0937967), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1875934), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0937967), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1875934), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0937967), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1875934), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0937967), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1875934), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0937967), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1875934), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0937967), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1875934), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0937967), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1875934), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0937967), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1875934), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0937967), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1875934), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0937967), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1875934), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0937967), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1875934), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0937967), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1875934), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0937967), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1875934), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0937967), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1875934), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0937967), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1875934), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 24355 G-vectors FFT dimensions: ( 27, 27, 75) Smooth grid: 9683 G-vectors FFT dimensions: ( 24, 24, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 24) NL pseudopotentials 0.02 Mb ( 28, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 56, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.27 Mb ( 2187, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99942, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 7.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 5.7 secs total energy = -49.87236823 Ry Harris-Foulkes estimate = -52.45982897 Ry estimated scf accuracy < 3.04253283 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 8.2 secs total energy = -49.14275218 Ry Harris-Foulkes estimate = -60.50576190 Ry estimated scf accuracy < 45.04370566 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 10.6 secs total energy = -51.56374660 Ry Harris-Foulkes estimate = -52.49094478 Ry estimated scf accuracy < 5.68691298 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 11.9 secs total energy = -52.03902085 Ry Harris-Foulkes estimate = -52.25617527 Ry estimated scf accuracy < 1.97834101 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 13.2 secs total energy = -52.15123121 Ry Harris-Foulkes estimate = -52.15075608 Ry estimated scf accuracy < 0.01258141 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 3.6 total cpu time spent up to now is 15.0 secs total energy = -52.18937807 Ry Harris-Foulkes estimate = -52.18888351 Ry estimated scf accuracy < 0.03670555 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.3 secs total energy = -52.20761084 Ry Harris-Foulkes estimate = -52.19013346 Ry estimated scf accuracy < 0.02287178 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 3.6 total cpu time spent up to now is 18.4 secs total energy = -52.16211933 Ry Harris-Foulkes estimate = -52.35177122 Ry estimated scf accuracy < 2.69155753 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 2.8 total cpu time spent up to now is 20.2 secs total energy = -52.20644624 Ry Harris-Foulkes estimate = -52.21301984 Ry estimated scf accuracy < 0.46174707 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21.4 secs total energy = -52.19901961 Ry Harris-Foulkes estimate = -52.20682503 Ry estimated scf accuracy < 0.34255722 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.6 secs total energy = -52.19952196 Ry Harris-Foulkes estimate = -52.19960133 Ry estimated scf accuracy < 0.22983868 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.1 total cpu time spent up to now is 23.7 secs total energy = -52.19049329 Ry Harris-Foulkes estimate = -52.20096652 Ry estimated scf accuracy < 0.22681627 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.1 total cpu time spent up to now is 24.9 secs total energy = -52.19410763 Ry Harris-Foulkes estimate = -52.19417282 Ry estimated scf accuracy < 0.08684717 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.2 total cpu time spent up to now is 26.1 secs total energy = -52.18481850 Ry Harris-Foulkes estimate = -52.19615921 Ry estimated scf accuracy < 0.09048346 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.8 total cpu time spent up to now is 27.5 secs total energy = -52.19156968 Ry Harris-Foulkes estimate = -52.19224374 Ry estimated scf accuracy < 0.04623580 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 28.8 secs total energy = -52.19167650 Ry Harris-Foulkes estimate = -52.19169402 Ry estimated scf accuracy < 0.01927930 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 30.1 secs total energy = -52.19146595 Ry Harris-Foulkes estimate = -52.19167808 Ry estimated scf accuracy < 0.01801440 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 31.5 secs total energy = -52.19085992 Ry Harris-Foulkes estimate = -52.19163762 Ry estimated scf accuracy < 0.03301109 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 32.9 secs total energy = -52.19090047 Ry Harris-Foulkes estimate = -52.19110088 Ry estimated scf accuracy < 0.00635658 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -52.19090052 Ry Harris-Foulkes estimate = -52.19094593 Ry estimated scf accuracy < 0.00145255 Ry iteration # 21 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.4 secs total energy = -52.19085914 Ry Harris-Foulkes estimate = -52.19090765 Ry estimated scf accuracy < 0.00049735 Ry iteration # 22 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 1.4 total cpu time spent up to now is 36.8 secs total energy = -52.19087686 Ry Harris-Foulkes estimate = -52.19088275 Ry estimated scf accuracy < 0.00005134 Ry iteration # 23 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 38.1 secs total energy = -52.19087897 Ry Harris-Foulkes estimate = -52.19088306 Ry estimated scf accuracy < 0.00006971 Ry iteration # 24 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 39.4 secs total energy = -52.19088121 Ry Harris-Foulkes estimate = -52.19088131 Ry estimated scf accuracy < 0.00000192 Ry iteration # 25 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 40.7 secs total energy = -52.19088119 Ry Harris-Foulkes estimate = -52.19088124 Ry estimated scf accuracy < 0.00000043 Ry iteration # 26 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.3 total cpu time spent up to now is 42.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1179 PWs) bands (ev): -20.9861 -20.9861 -7.6151 -7.6151 -7.2886 -7.2886 -4.7884 -4.7884 -4.7756 -4.7756 1.4185 1.4185 1.4231 1.4231 4.1841 4.1841 7.7560 7.7560 8.9615 8.9615 8.9796 8.9796 10.9389 10.9389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0938 ( 1173 PWs) bands (ev): -20.9859 -20.9859 -7.7267 -7.7267 -7.1597 -7.1597 -4.7882 -4.7882 -4.7755 -4.7755 1.4185 1.4185 1.4232 1.4232 3.9491 3.9491 8.2097 8.2097 8.9617 8.9617 8.9797 8.9797 10.7555 10.7555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.1876 ( 1178 PWs) bands (ev): -20.9859 -20.9859 -7.8014 -7.8014 -7.0675 -7.0675 -4.7882 -4.7882 -4.7755 -4.7755 1.4185 1.4185 1.4232 1.4232 3.7464 3.7464 8.6894 8.6894 8.9617 8.9617 8.9797 8.9797 10.5256 10.5256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 1191 PWs) bands (ev): -20.8751 -20.8751 -7.4825 -7.4825 -7.0913 -7.0913 -5.7143 -5.7143 -5.4593 -5.4593 2.2562 2.2562 2.4812 2.4812 4.3068 4.3068 7.9856 7.9856 8.6144 8.6144 8.8836 8.8836 10.5960 10.5960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0938 ( 1195 PWs) bands (ev): -20.8750 -20.8750 -7.5802 -7.5802 -6.9765 -6.9765 -5.7145 -5.7145 -5.4593 -5.4593 2.2556 2.2556 2.4812 2.4812 4.0867 4.0867 8.3764 8.3764 8.6541 8.6541 8.8835 8.8835 10.4673 10.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1876 ( 1196 PWs) bands (ev): -20.8749 -20.8749 -7.6498 -7.6498 -6.8896 -6.8896 -5.7146 -5.7146 -5.4593 -5.4593 2.2549 2.2549 2.4812 2.4812 3.8948 3.8948 8.5519 8.5519 8.8831 8.8831 8.9433 8.9433 10.2815 10.2815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 1199 PWs) bands (ev): -20.5486 -20.5486 -7.5976 -7.5976 -7.0948 -7.0948 -6.7511 -6.7511 -6.5041 -6.5041 3.7292 3.7292 4.6565 4.6565 4.9121 4.9121 7.4345 7.4345 8.6519 8.6519 8.9652 8.9652 9.5599 9.5599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0938 ( 1195 PWs) bands (ev): -20.5485 -20.5485 -7.5969 -7.5969 -7.1627 -7.1627 -6.7511 -6.7511 -6.4207 -6.4207 3.7131 3.7131 4.4949 4.4949 4.9121 4.9121 7.4550 7.4550 8.6517 8.6517 9.2332 9.2332 9.6010 9.6010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1876 ( 1196 PWs) bands (ev): -20.5484 -20.5484 -7.5962 -7.5962 -7.2183 -7.2183 -6.7512 -6.7512 -6.3496 -6.3496 3.6913 3.6913 4.3561 4.3561 4.9122 4.9122 7.4680 7.4680 8.6516 8.6516 9.4118 9.4118 9.7313 9.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1203 PWs) bands (ev): -20.0301 -20.0301 -9.5809 -9.5809 -7.9694 -7.9694 -6.4985 -6.4985 -5.5456 -5.5456 4.8719 4.8719 5.1706 5.1706 6.0429 6.0429 7.8433 7.8433 7.9899 7.9899 8.3509 8.3509 10.3024 10.3024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0938 ( 1197 PWs) bands (ev): -20.0301 -20.0301 -9.5807 -9.5807 -7.9694 -7.9694 -6.5372 -6.5372 -5.4925 -5.4925 4.7723 4.7723 5.1530 5.1530 6.0380 6.0380 7.8188 7.8188 7.9901 7.9901 8.3506 8.3506 10.6229 10.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1876 ( 1198 PWs) bands (ev): -20.0301 -20.0301 -9.5807 -9.5807 -7.9695 -7.9695 -6.5724 -6.5724 -5.4427 -5.4427 4.6707 4.6707 5.1434 5.1434 6.0327 6.0327 7.8019 7.8019 7.9902 7.9902 8.3502 8.3502 10.9491 10.9491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1213 PWs) bands (ev): -19.3795 -19.3795 -11.3519 -11.3519 -8.8999 -8.8999 -5.7832 -5.7832 -4.2662 -4.2662 4.5922 4.5922 5.4604 5.4604 5.5748 5.5748 5.9382 5.9382 8.0647 8.0647 11.8387 11.8387 12.6919 12.6919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0938 ( 1202 PWs) bands (ev): -19.3795 -19.3795 -11.3518 -11.3518 -8.8999 -8.8999 -5.8025 -5.8025 -4.2346 -4.2346 4.5653 4.5653 5.4224 5.4224 5.6202 5.6202 5.8815 5.8815 8.0645 8.0645 12.0130 12.0130 12.6727 12.6728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1876 ( 1220 PWs) bands (ev): -19.3795 -19.3795 -11.3519 -11.3519 -8.8999 -8.8999 -5.8212 -5.8212 -4.2037 -4.2037 4.5400 4.5400 5.3720 5.3720 5.6902 5.6902 5.8128 5.8128 8.0641 8.0641 12.2045 12.2046 12.6293 12.6293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 1218 PWs) bands (ev): -18.7462 -18.7462 -12.6768 -12.6768 -9.4742 -9.4742 -5.1384 -5.1384 -2.8363 -2.8363 3.4540 3.4540 3.4557 3.4557 5.9419 5.9419 6.2695 6.2695 7.8642 7.8642 11.9242 11.9242 13.3105 13.3105 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0938 ( 1213 PWs) bands (ev): -18.7461 -18.7461 -12.6768 -12.6768 -9.4742 -9.4742 -5.1472 -5.1472 -2.8178 -2.8178 3.2291 3.2291 3.7035 3.7035 5.9005 5.9005 6.2579 6.2579 7.8639 7.8639 11.8981 11.8981 13.2649 13.2649 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1876 ( 1218 PWs) bands (ev): -18.7461 -18.7461 -12.6767 -12.6767 -9.4742 -9.4742 -5.1559 -5.1559 -2.7995 -2.7995 3.1410 3.1410 3.8151 3.8151 5.8567 5.8567 6.2485 6.2485 7.8635 7.8635 11.8762 11.8762 13.2058 13.2058 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1218 PWs) bands (ev): -18.4518 -18.4518 -13.2041 -13.2041 -9.6677 -9.6677 -4.8622 -4.8622 -1.9999 -1.9999 2.3558 2.3558 3.0060 3.0060 6.0584 6.0584 6.4517 6.4517 7.7924 7.7924 11.6816 11.6816 14.1317 14.1317 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0938 ( 1220 PWs) bands (ev): -18.4518 -18.4518 -13.2042 -13.2042 -9.6677 -9.6677 -4.8677 -4.8677 -1.9858 -1.9858 2.2751 2.2751 3.1093 3.1093 6.0356 6.0356 6.4399 6.4399 7.7921 7.7921 11.6590 11.6590 13.8762 13.8762 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.1876 ( 1224 PWs) bands (ev): -18.4518 -18.4518 -13.2042 -13.2042 -9.6678 -9.6678 -4.8731 -4.8731 -1.9721 -1.9721 2.2105 2.2105 3.1969 3.1969 6.0116 6.0116 6.4290 6.4290 7.7917 7.7917 11.6377 11.6377 13.6535 13.6535 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 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 1203 PWs) bands (ev): -20.6562 -20.6562 -7.2256 -7.2256 -6.9864 -6.9864 -6.6989 -6.6989 -6.4820 -6.4820 3.7024 3.7024 3.8230 3.8230 4.5432 4.5432 7.7752 7.7752 8.6873 8.6873 8.7098 8.7098 9.9236 9.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0938 ( 1202 PWs) bands (ev): -20.6561 -20.6561 -7.2996 -7.2996 -6.9885 -6.9885 -6.6065 -6.6065 -6.4820 -6.4820 3.7024 3.7024 3.8050 3.8050 4.3704 4.3704 7.8156 7.8156 8.6875 8.6875 9.0432 9.0432 9.8753 9.8753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1876 ( 1202 PWs) bands (ev): -20.6561 -20.6561 -7.3583 -7.3583 -6.9893 -6.9893 -6.5306 -6.5306 -6.4819 -6.4819 3.7024 3.7024 3.7765 3.7765 4.2283 4.2283 7.8374 7.8374 8.6873 8.6873 9.4768 9.4768 9.7322 9.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 1209 PWs) bands (ev): -20.2328 -20.2328 -8.7548 -8.7548 -7.7460 -7.7460 -6.7292 -6.7292 -5.9253 -5.9253 4.9771 4.9771 5.0323 5.0323 6.2771 6.2771 6.6591 6.6591 8.3362 8.3362 8.6301 8.6301 9.8503 9.8503 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0938 ( 1210 PWs) bands (ev): -20.2327 -20.2327 -8.7546 -8.7546 -7.7460 -7.7460 -6.7772 -6.7772 -5.8624 -5.8624 4.7444 4.7444 5.1219 5.1219 6.2891 6.2891 6.6578 6.6578 8.3356 8.3356 8.5814 8.5814 10.2079 10.2079 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1876 ( 1196 PWs) bands (ev): -20.2326 -20.2326 -8.7544 -8.7544 -7.7459 -7.7459 -6.8195 -6.8195 -5.8049 -5.8049 4.5895 4.5895 5.1443 5.1443 6.2985 6.2985 6.6559 6.6559 8.3353 8.3353 8.5521 8.5521 10.5561 10.5561 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 1213 PWs) bands (ev): -19.6432 -19.6432 -10.5459 -10.5459 -8.8010 -8.8010 -6.0672 -6.0672 -4.8018 -4.8018 5.2783 5.2783 5.5066 5.5066 5.8712 5.8712 6.7917 6.7917 7.9529 7.9529 9.2929 9.2929 11.3859 11.3859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0938 ( 1211 PWs) bands (ev): -19.6432 -19.6432 -10.5458 -10.5458 -8.8009 -8.8009 -6.0930 -6.0930 -4.7627 -4.7627 5.2665 5.2665 5.3726 5.3726 5.9288 5.9288 6.7771 6.7771 7.9520 7.9520 9.3008 9.3008 11.6340 11.6340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1876 ( 1208 PWs) bands (ev): -19.6432 -19.6432 -10.5458 -10.5458 -8.8009 -8.8009 -6.1176 -6.1176 -4.7249 -4.7249 5.2502 5.2502 5.2652 5.2652 5.9650 5.9650 6.7671 6.7671 7.9510 7.9510 9.3071 9.3071 11.8999 11.8999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 1218 PWs) bands (ev): -18.9824 -18.9824 -12.0668 -12.0668 -9.5354 -9.5354 -5.3701 -5.3701 -3.4199 -3.4199 4.0224 4.0224 4.5601 4.5601 6.1216 6.1216 6.3350 6.3350 7.6426 7.6426 11.3550 11.3550 12.2005 12.2005 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0938 ( 1217 PWs) bands (ev): -18.9823 -18.9823 -12.0668 -12.0668 -9.5354 -9.5354 -5.3824 -5.3824 -3.3969 -3.3969 3.9575 3.9575 4.6510 4.6510 5.9940 5.9940 6.3888 6.3888 7.6404 7.6404 11.3410 11.3410 12.2096 12.2096 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 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1876 ( 1216 PWs) bands (ev): -18.9823 -18.9823 -12.0667 -12.0667 -9.5354 -9.5354 -5.3945 -5.3945 -3.3742 -3.3742 3.9056 3.9056 4.7316 4.7316 5.8897 5.8897 6.4178 6.4178 7.6382 7.6382 11.3308 11.3308 12.2122 12.2122 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 0.0468 0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 1224 PWs) bands (ev): -18.4785 -18.4785 -13.0135 -13.0135 -9.9098 -9.9098 -4.8833 -4.8833 -2.1391 -2.1391 2.8188 2.8188 3.2237 3.2237 6.4424 6.4424 6.5503 6.5503 7.4719 7.4719 10.8127 10.8127 13.8131 13.8131 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 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0938 ( 1217 PWs) bands (ev): -18.4784 -18.4784 -13.0134 -13.0134 -9.9098 -9.9098 -4.8893 -4.8893 -2.1245 -2.1245 2.7092 2.7092 3.3557 3.3557 6.3578 6.3578 6.5983 6.5983 7.4687 7.4687 10.8018 10.8018 13.6424 13.6424 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 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.1876 ( 1216 PWs) bands (ev): -18.4784 -18.4784 -13.0134 -13.0134 -9.9098 -9.9098 -4.8953 -4.8953 -2.1100 -2.1100 2.6330 2.6330 3.4547 3.4547 6.2962 6.2962 6.6233 6.6233 7.4655 7.4655 10.7918 10.7918 13.4832 13.4832 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1215 PWs) bands (ev): -19.7350 -19.7350 -10.0691 -10.0691 -8.9742 -8.9742 -6.1675 -6.1675 -4.9840 -4.9840 5.4387 5.4387 5.6560 5.6560 6.8847 6.8847 7.3588 7.3588 7.5813 7.5813 7.7643 7.7643 11.2406 11.2406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0938 ( 1217 PWs) bands (ev): -19.7350 -19.7350 -10.0690 -10.0690 -8.9742 -8.9742 -6.1961 -6.1961 -4.9420 -4.9420 5.3160 5.3160 5.6561 5.6561 6.9175 6.9175 7.3395 7.3395 7.5876 7.5876 7.7560 7.7560 11.5215 11.5215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1876 ( 1216 PWs) bands (ev): -19.7349 -19.7349 -10.0690 -10.0690 -8.9742 -8.9742 -6.2230 -6.2230 -4.9014 -4.9014 5.2040 5.2040 5.6526 5.6526 6.9468 6.9468 7.3226 7.3226 7.5945 7.5945 7.7471 7.7471 11.8149 11.8149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1218 PWs) bands (ev): -19.1179 -19.1179 -11.4201 -11.4201 -9.9313 -9.9313 -5.5060 -5.5060 -3.7384 -3.7384 4.6274 4.6274 5.5765 5.5765 6.1263 6.1263 7.1351 7.1351 7.6035 7.6035 10.0297 10.0297 10.1706 10.1706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0938 ( 1219 PWs) bands (ev): -19.1179 -19.1179 -11.4200 -11.4200 -9.9314 -9.9314 -5.5209 -5.5209 -3.7123 -3.7123 4.6033 4.6033 5.6395 5.6395 6.0069 6.0069 7.1344 7.1344 7.6166 7.6166 10.0301 10.0301 10.1791 10.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1876 ( 1218 PWs) bands (ev): -19.1179 -19.1179 -11.4200 -11.4200 -9.9314 -9.9314 -5.5354 -5.5354 -3.6865 -3.6865 4.5807 4.5807 5.7678 5.7678 5.8250 5.8250 7.1335 7.1335 7.6275 7.6275 10.0308 10.0308 10.1871 10.1871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1225 PWs) bands (ev): -18.5298 -18.5298 -12.5235 -12.5235 -10.4984 -10.4984 -4.9247 -4.9247 -2.3754 -2.3754 3.7730 3.7730 3.9259 3.9259 6.4281 6.4281 6.7136 6.7136 7.9038 7.9038 9.0618 9.0618 12.5074 12.5074 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 0.0225 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0938 ( 1222 PWs) bands (ev): -18.5298 -18.5298 -12.5235 -12.5235 -10.4984 -10.4984 -4.9317 -4.9317 -2.3596 -2.3596 3.6175 3.6175 4.1037 4.1037 6.3751 6.3751 6.7095 6.7095 7.9056 7.9056 9.0706 9.0706 12.4714 12.4714 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 0.5318 0.5318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.1876 ( 1216 PWs) bands (ev): -18.5298 -18.5298 -12.5234 -12.5234 -10.4983 -10.4983 -4.9387 -4.9387 -2.3438 -2.3438 3.5354 3.5354 4.2088 4.2088 6.3225 6.3225 6.7054 6.7054 7.9072 7.9072 9.0797 9.0797 12.4345 12.4345 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 0.9819 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1223 PWs) bands (ev): -18.2629 -18.2629 -12.9732 -12.9732 -10.6858 -10.6858 -4.6816 -4.6816 -1.6115 -1.6115 2.9887 2.9887 3.4274 3.4274 6.5634 6.5634 6.5844 6.5844 7.9961 7.9961 8.7242 8.7242 13.8231 13.8231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0938 ( 1224 PWs) bands (ev): -18.2629 -18.2629 -12.9732 -12.9732 -10.6857 -10.6857 -4.6861 -4.6861 -1.5992 -1.5992 2.8833 2.8833 3.5543 3.5543 6.5453 6.5453 6.5639 6.5639 7.9951 7.9951 8.7331 8.7331 13.6611 13.6611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.1876 ( 1224 PWs) bands (ev): -18.2629 -18.2629 -12.9730 -12.9730 -10.6857 -10.6857 -4.6906 -4.6906 -1.5869 -1.5869 2.8080 2.8080 3.6514 3.6514 6.5143 6.5143 6.5565 6.5565 7.9942 7.9942 8.7421 8.7421 13.5098 13.5098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1217 PWs) bands (ev): -18.5546 -18.5546 -12.1336 -12.1336 -10.9358 -10.9358 -4.9449 -4.9449 -2.4784 -2.4784 4.1728 4.1728 4.7359 4.7359 6.2219 6.2219 6.4343 6.4343 7.9714 7.9714 9.2797 9.2797 10.8876 10.8876 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 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0938 ( 1228 PWs) bands (ev): -18.5546 -18.5546 -12.1336 -12.1336 -10.9358 -10.9358 -4.9525 -4.9525 -2.4620 -2.4620 4.1121 4.1121 4.8213 4.8213 6.2081 6.2081 6.3735 6.3735 7.9969 7.9969 9.2776 9.2776 10.8809 10.8809 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 0.5613 0.5613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.1876 ( 1228 PWs) bands (ev): -18.5546 -18.5546 -12.1335 -12.1335 -10.9358 -10.9358 -4.9600 -4.9600 -2.4455 -2.4455 4.0628 4.0628 4.8969 4.8969 6.1947 6.1947 6.3120 6.3120 8.0223 8.0223 9.2754 9.2754 10.8741 10.8741 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 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 1225 PWs) bands (ev): -18.1517 -18.1517 -12.6057 -12.6057 -11.4861 -11.4861 -4.5767 -4.5767 -1.4108 -1.4108 3.9298 3.9298 3.9582 3.9582 5.5976 5.5976 6.6230 6.6230 6.7621 6.7621 9.8614 9.8614 12.5945 12.5945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0938 ( 1227 PWs) bands (ev): -18.1517 -18.1517 -12.6057 -12.6057 -11.4861 -11.4861 -4.5808 -4.5808 -1.3995 -1.3995 3.7154 3.7154 4.1930 4.1930 5.5697 5.5697 6.6192 6.6192 6.7746 6.7746 9.8562 9.8562 12.5665 12.5665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.1876 ( 1230 PWs) bands (ev): -18.1517 -18.1517 -12.6057 -12.6057 -11.4861 -11.4861 -4.5849 -4.5849 -1.3882 -1.3882 3.6262 3.6262 4.3031 4.3031 5.5435 5.5435 6.6011 6.6011 6.8000 6.8000 9.8509 9.8509 12.5368 12.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1203 PWs) bands (ev): -18.0009 -18.0009 -12.2475 -12.2475 -12.2429 -12.2429 -4.4447 -4.4447 -1.0002 -1.0002 4.5959 4.5959 4.6072 4.6072 4.8758 4.8758 4.8758 4.8758 6.7533 6.7533 11.2494 11.2495 12.8494 12.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0938 ( 1233 PWs) bands (ev): -18.0009 -18.0009 -12.2475 -12.2475 -12.2430 -12.2430 -4.4479 -4.4479 -0.9904 -0.9904 4.4758 4.4758 4.4842 4.4842 5.0137 5.0137 5.0167 5.0167 6.7265 6.7265 11.2523 11.2523 12.8048 12.8048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1876 ( 1236 PWs) bands (ev): -18.0009 -18.0009 -12.2476 -12.2476 -12.2430 -12.2430 -4.4511 -4.4511 -0.9803 -0.9803 4.3994 4.3994 4.4070 4.4070 5.1081 5.1081 5.1120 5.1120 6.7004 6.7004 11.2551 11.2551 12.7604 12.7604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3768 ev ! total energy = -52.19088121 Ry Harris-Foulkes estimate = -52.19088121 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.78581844 Ry hartree contribution = 25.23270286 Ry xc contribution = -17.70770289 Ry ewald contribution = -23.92985096 Ry smearing contrib. (-TS) = -0.00021177 Ry convergence has been achieved in 26 iterations Writing output data file BN.save init_run : 2.22s CPU 3.01s WALL ( 1 calls) electrons : 25.82s CPU 38.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.73s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.18s CPU 33.98s WALL ( 26 calls) sum_band : 3.46s CPU 3.61s WALL ( 26 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 27 calls) v_h : 0.00s CPU 0.00s WALL ( 27 calls) v_xc : 0.04s CPU 0.04s WALL ( 27 calls) newd : 0.08s CPU 0.08s WALL ( 27 calls) mix_rho : 0.04s CPU 0.04s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 3021 calls) cegterg : 21.62s CPU 22.48s WALL ( 1482 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.39s WALL ( 1482 calls) addusdens : 0.05s CPU 0.05s WALL ( 26 calls) Called by *egterg: h_psi : 12.96s CPU 13.50s WALL ( 4024 calls) s_psi : 0.26s CPU 0.28s WALL ( 4024 calls) g_psi : 0.03s CPU 0.02s WALL ( 2485 calls) cdiaghg : 7.20s CPU 7.43s WALL ( 3967 calls) cegterg:over : 0.45s CPU 0.52s WALL ( 2485 calls) cegterg:upda : 0.36s CPU 0.37s WALL ( 2485 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 1483 calls) cdiaghg:chol : 0.38s CPU 0.42s WALL ( 3967 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 3967 calls) cdiaghg:para : 0.51s CPU 0.55s WALL ( 7934 calls) Called by h_psi: h_psi:vloc : 12.00s CPU 12.55s WALL ( 4024 calls) h_psi:vnl : 0.92s CPU 0.94s WALL ( 4024 calls) add_vuspsi : 0.42s CPU 0.37s WALL ( 4024 calls) General routines calbec : 0.72s CPU 0.77s WALL ( 5506 calls) fft : 0.10s CPU 0.10s WALL ( 821 calls) ffts : 0.01s CPU 0.01s WALL ( 212 calls) fftw : 13.64s CPU 14.32s WALL ( 398336 calls) interpolate : 0.04s CPU 0.04s WALL ( 212 calls) Parallel routines fft_scatter : 7.17s CPU 7.56s WALL ( 399369 calls) PWSCF : 29.42s CPU 50.44s WALL This run was terminated on: 15:44:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=