Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:22 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 14 7 2 853 331 58 Max 16 8 3 860 352 73 Sum 511 271 85 30817 12157 2247 bravais-lattice index = 14 lattice parameter (alat) = 4.7564 a.u. unit-cell volume = 310.8979 (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)= 4.756440 celldm(2)= 1.000000 celldm(3)= 3.336114 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 3.336114 ) 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 0.299750 ) 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 (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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6680572 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6680572 ) 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.0999166), wk = 0.0046296 k( 3) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0962250 0.0999166), wk = 0.0277778 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1924501 0.0999166), wk = 0.0277778 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2886751 0.0999166), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3849002 0.0999166), wk = 0.0277778 k( 11) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4811252 0.0999166), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5773503 0.0999166), wk = 0.0138889 k( 15) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.1443376 0.0999166), wk = 0.0277778 k( 17) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.2405626 0.0999166), wk = 0.0555556 k( 19) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.3367877 0.0999166), wk = 0.0555556 k( 21) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.4330127 0.0999166), wk = 0.0555556 k( 23) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.5292377 0.0999166), wk = 0.0555556 k( 25) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886751 0.0999166), wk = 0.0277778 k( 27) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.3849002 0.0999166), wk = 0.0555556 k( 29) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.4811252 0.0999166), wk = 0.0555556 k( 31) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.5773503 0.0999166), wk = 0.0277778 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.4330127 0.0999166), wk = 0.0277778 k( 35) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.5292377 0.0999166), wk = 0.0555556 k( 37) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.5773503 0.0999166), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0046296 k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889 k( 4) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 11) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 14) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 15) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0138889 k( 16) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0277778 k( 17) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 19) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0277778 k( 20) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0555556 k( 21) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0277778 k( 22) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0555556 k( 23) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0277778 k( 24) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0555556 k( 25) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0277778 k( 27) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 28) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 29) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 30) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 31) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0277778 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0277778 k( 35) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0277778 k( 36) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0046296 k( 38) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 Dense grid: 30817 G-vectors FFT dimensions: ( 27, 27, 96) Smooth grid: 12157 G-vectors FFT dimensions: ( 24, 24, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.04 Mb ( 46, 56) Each V/rho on FFT grid 0.03 Mb ( 2187) Each G-vector array 0.01 Mb ( 860) G-vector shells 0.00 Mb ( 437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 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= -0.000005 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 2.5 secs per-process dynamical memory: 7.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 4.0 secs total energy = -53.64993374 Ry Harris-Foulkes estimate = -54.17977078 Ry estimated scf accuracy < 0.80063124 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.2 secs total energy = -53.82438049 Ry Harris-Foulkes estimate = -54.05299640 Ry estimated scf accuracy < 0.44586889 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs total energy = -53.92084002 Ry Harris-Foulkes estimate = -53.92173809 Ry estimated scf accuracy < 0.00584403 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 3.2 negative rho (up, down): 8.136E-05 0.000E+00 total cpu time spent up to now is 7.6 secs total energy = -53.92185570 Ry Harris-Foulkes estimate = -53.92185863 Ry estimated scf accuracy < 0.00025535 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 4.2 negative rho (up, down): 8.709E-05 0.000E+00 total cpu time spent up to now is 9.1 secs total energy = -53.92191499 Ry Harris-Foulkes estimate = -53.92193181 Ry estimated scf accuracy < 0.00003899 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.0 negative rho (up, down): 8.711E-05 0.000E+00 total cpu time spent up to now is 10.1 secs total energy = -53.92191907 Ry Harris-Foulkes estimate = -53.92191969 Ry estimated scf accuracy < 0.00000133 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.1 negative rho (up, down): 8.750E-05 0.000E+00 total cpu time spent up to now is 11.2 secs total energy = -53.92191953 Ry Harris-Foulkes estimate = -53.92191957 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 1.8 negative rho (up, down): 8.765E-05 0.000E+00 total cpu time spent up to now is 12.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1497 PWs) bands (ev): -15.1343 -15.1343 -15.0959 -15.0959 -2.9773 -2.9773 -2.3964 -2.3964 1.1140 1.1140 1.1164 1.1164 1.1270 1.1270 1.1294 1.1294 6.8610 6.8610 10.1714 10.1714 12.4374 12.4374 14.0364 14.0364 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 0.0999 ( 1474 PWs) bands (ev): -15.1247 -15.1247 -15.1056 -15.1056 -2.8433 -2.8433 -2.5539 -2.5539 1.1148 1.1148 1.1159 1.1159 1.1278 1.1278 1.1289 1.1289 7.4535 7.4535 8.9398 8.9398 13.4540 13.4540 14.0425 14.0497 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 ( 1505 PWs) bands (ev): -15.0022 -15.0022 -14.9646 -14.9646 -2.7964 -2.7964 -2.2226 -2.2226 0.5584 0.5584 0.5680 0.5680 0.8646 0.8646 0.8675 0.8675 7.0998 7.0998 10.2772 10.2772 12.6698 12.6698 13.9409 13.9409 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 0.0999 ( 1506 PWs) bands (ev): -14.9929 -14.9929 -14.9741 -14.9741 -2.6640 -2.6640 -2.3782 -2.3782 0.5611 0.5611 0.5659 0.5659 0.8654 0.8654 0.8668 0.8668 7.6812 7.6812 9.1274 9.1274 13.4444 13.4444 13.9021 13.9021 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 ( 1513 PWs) bands (ev): -14.6133 -14.6133 -14.5779 -14.5779 -2.2616 -2.2616 -1.7101 -1.7101 -0.8508 -0.8508 -0.8325 -0.8325 0.2408 0.2408 0.2445 0.2445 7.7573 7.7573 10.4947 10.4947 12.8829 12.8829 13.3923 13.3923 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 0.0999 ( 1517 PWs) bands (ev): -14.6045 -14.6045 -14.5868 -14.5868 -2.1345 -2.1345 -1.8600 -1.8600 -0.8448 -0.8448 -0.8360 -0.8360 0.2417 0.2417 0.2435 0.2435 8.3024 8.3024 9.6047 9.6047 13.0805 13.0805 13.2958 13.2958 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 ( 1523 PWs) bands (ev): -13.9946 -13.9946 -13.9628 -13.9628 -2.6285 -2.6285 -2.6054 -2.6054 -1.4012 -1.4012 -0.8911 -0.8911 -0.4829 -0.4829 -0.4785 -0.4785 8.7655 8.7655 10.3455 10.3455 11.8182 11.8182 12.7468 12.7468 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 0.0999 ( 1521 PWs) bands (ev): -13.9867 -13.9867 -13.9708 -13.9708 -2.6233 -2.6233 -2.6118 -2.6118 -1.2812 -1.2812 -1.0269 -1.0269 -0.4818 -0.4818 -0.4796 -0.4796 9.2039 9.2039 10.0294 10.0294 11.8868 11.8868 12.3007 12.3007 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 ( 1531 PWs) bands (ev): -13.2148 -13.2148 -13.1880 -13.1880 -4.3952 -4.3952 -4.3675 -4.3675 -1.1050 -1.1050 -1.1001 -1.1001 -0.2889 -0.2889 0.1532 0.1532 9.1948 9.1948 10.0197 10.0197 10.0600 10.0600 12.5445 12.5445 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 0.0999 ( 1529 PWs) bands (ev): -13.2081 -13.2081 -13.1947 -13.1947 -4.3883 -4.3883 -4.3745 -4.3745 -1.1039 -1.1039 -1.1014 -1.1014 -0.1842 -0.1842 0.0363 0.0363 9.2932 9.2932 9.5646 9.5646 10.9211 10.9211 12.0747 12.0747 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 0.4811-0.0000 ( 1528 PWs) bands (ev): -12.4495 -12.4495 -12.4287 -12.4287 -5.8057 -5.8057 -5.7727 -5.7727 -1.5134 -1.5134 -1.5081 -1.5081 0.8670 0.8670 1.2039 1.2039 7.6686 7.6686 8.4190 8.4190 11.3695 11.3695 12.3789 12.3789 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 0.4811 0.0999 ( 1537 PWs) bands (ev): -12.4443 -12.4443 -12.4339 -12.4339 -5.7976 -5.7976 -5.7810 -5.7810 -1.5121 -1.5121 -1.5095 -1.5095 0.9481 0.9481 1.1163 1.1163 7.8228 7.8228 8.1888 8.1888 11.7154 11.7154 12.2105 12.2105 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 = 0.0000-0.5774 0.0000 ( 1530 PWs) bands (ev): -12.0899 -12.0899 -12.0726 -12.0726 -6.3883 -6.3883 -6.3522 -6.3522 -1.6547 -1.6547 -1.6494 -1.6494 1.4606 1.4606 1.7137 1.7137 6.9118 6.9118 7.7031 7.7031 11.9233 11.9233 12.2803 12.2803 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 = 0.0000-0.5774 0.0999 ( 1536 PWs) bands (ev): -12.0856 -12.0856 -12.0769 -12.0769 -6.3794 -6.3794 -6.3613 -6.3613 -1.6533 -1.6533 -1.6507 -1.6507 1.5222 1.5222 1.6484 1.6484 7.0836 7.0836 7.4749 7.4749 12.0300 12.0300 12.2125 12.2125 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 0.1443-0.0000 ( 1525 PWs) bands (ev): -14.7416 -14.7416 -14.7054 -14.7054 -2.4385 -2.4385 -1.8793 -1.8793 -0.3594 -0.3594 -0.3429 -0.3429 0.3571 0.3571 0.3607 0.3607 7.5491 7.5491 10.4434 10.4434 13.0601 13.0601 13.7391 13.7392 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 0.0999 ( 1514 PWs) bands (ev): -14.7326 -14.7326 -14.7145 -14.7145 -2.3094 -2.3094 -2.0309 -2.0309 -0.3542 -0.3542 -0.3462 -0.3462 0.3580 0.3580 0.3600 0.3600 8.1076 8.1076 9.4643 9.4643 13.4030 13.4030 13.6667 13.6667 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 ( 1521 PWs) bands (ev): -14.2364 -14.2364 -14.2032 -14.2032 -1.8414 -1.8414 -1.8201 -1.8201 -1.7393 -1.7393 -1.2120 -1.2120 -0.4289 -0.4289 -0.4236 -0.4236 8.3919 8.3919 10.5148 10.5148 12.4482 12.4482 13.3324 13.3324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0999 ( 1521 PWs) bands (ev): -14.2282 -14.2282 -14.2116 -14.2116 -1.8385 -1.8385 -1.8306 -1.8306 -1.6110 -1.6110 -1.3510 -1.3510 -0.4275 -0.4275 -0.4248 -0.4248 8.8866 8.8866 9.9606 9.9606 12.4978 12.4978 12.8066 12.8066 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 0.3368-0.0000 ( 1532 PWs) bands (ev): -13.5307 -13.5307 -13.5018 -13.5018 -3.5483 -3.5483 -3.5232 -3.5232 -1.1724 -1.1724 -1.1657 -1.1657 -0.7458 -0.7458 -0.2723 -0.2723 9.5767 9.5767 9.8380 9.8380 10.7922 10.7922 13.2071 13.2071 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 0.0999 ( 1534 PWs) bands (ev): -13.5236 -13.5236 -13.5091 -13.5091 -3.5423 -3.5423 -3.5298 -3.5298 -1.1708 -1.1708 -1.1673 -1.1673 -0.6341 -0.6341 -0.3979 -0.3979 9.7439 9.7439 9.8425 9.8425 11.1245 11.1245 12.2999 12.2999 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 ( 1541 PWs) bands (ev): -12.7345 -12.7345 -12.7112 -12.7112 -5.1249 -5.1249 -5.0950 -5.0950 -1.7214 -1.7214 -1.7138 -1.7138 0.4200 0.4200 0.8076 0.8076 8.4005 8.4005 9.1014 9.1014 11.0085 11.0085 13.0362 13.0362 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 0.0999 ( 1533 PWs) bands (ev): -12.7287 -12.7287 -12.7171 -12.7171 -5.1174 -5.1174 -5.1025 -5.1025 -1.7195 -1.7195 -1.7156 -1.7156 0.5126 0.5126 0.7061 0.7061 8.5312 8.5312 8.8608 8.8608 11.5912 11.5912 12.6267 12.6267 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 0.5292-0.0000 ( 1532 PWs) bands (ev): -12.1207 -12.1207 -12.1027 -12.1027 -6.1583 -6.1583 -6.1237 -6.1237 -2.0092 -2.0092 -2.0011 -2.0011 1.3941 1.3941 1.6699 1.6699 7.1521 7.1521 7.8838 7.8838 12.2358 12.2358 12.8819 12.8819 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 0.5292 0.0999 ( 1536 PWs) bands (ev): -12.1162 -12.1162 -12.1072 -12.1072 -6.1498 -6.1498 -6.1325 -6.1325 -2.0072 -2.0072 -2.0031 -2.0031 1.4611 1.4611 1.5987 1.5987 7.3112 7.3112 7.6729 7.6729 12.4430 12.4430 12.7622 12.7622 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 0.2887-0.0000 ( 1533 PWs) bands (ev): -13.6401 -13.6401 -13.6105 -13.6105 -3.0475 -3.0475 -3.0238 -3.0238 -1.4435 -1.4435 -1.4350 -1.4350 -0.9028 -0.9028 -0.4191 -0.4191 9.4295 9.4295 10.0849 10.0849 11.1073 11.1073 14.2672 14.2673 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 0.2887 0.0999 ( 1534 PWs) bands (ev): -13.6328 -13.6328 -13.6180 -13.6180 -3.0419 -3.0419 -3.0300 -3.0300 -1.4417 -1.4417 -1.4372 -1.4372 -0.7887 -0.7887 -0.5474 -0.5474 9.7119 9.7119 10.0228 10.0228 11.3694 11.3694 12.5162 12.5162 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 0.3849-0.0000 ( 1533 PWs) bands (ev): -12.8963 -12.8963 -12.8716 -12.8716 -4.3903 -4.3903 -4.3638 -4.3638 -2.3085 -2.3085 -2.2968 -2.2968 0.1710 0.1710 0.5849 0.5849 8.9891 8.9891 9.5966 9.5966 10.8141 10.8141 14.5676 14.5676 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 0.0999 ( 1543 PWs) bands (ev): -12.8902 -12.8902 -12.8778 -12.8778 -4.3839 -4.3839 -4.3706 -4.3706 -2.3058 -2.3058 -2.2997 -2.2997 0.2693 0.2693 0.4761 0.4761 9.0849 9.0849 9.3510 9.3510 11.5342 11.5342 13.0599 13.0599 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 ( 1546 PWs) bands (ev): -12.1799 -12.1799 -12.1607 -12.1607 -5.5681 -5.5681 -5.5375 -5.5375 -2.8288 -2.8288 -2.8153 -2.8153 1.2719 1.2719 1.5848 1.5848 7.6860 7.6860 8.2443 8.2443 12.4351 12.4351 14.3944 14.3944 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 0.0999 ( 1542 PWs) bands (ev): -12.1751 -12.1751 -12.1655 -12.1655 -5.5605 -5.5605 -5.5451 -5.5451 -2.8255 -2.8255 -2.8186 -2.8186 1.3475 1.3475 1.5037 1.5037 7.8080 7.8080 8.0838 8.0838 12.8816 12.8816 13.8308 13.8308 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 0.5774-0.0000 ( 1533 PWs) bands (ev): -11.8505 -11.8505 -11.8345 -11.8345 -6.0685 -6.0685 -6.0352 -6.0352 -3.0000 -3.0000 -2.9859 -2.9859 1.8269 1.8269 2.0658 2.0658 7.0332 7.0332 7.6345 7.6345 13.6582 13.6582 14.0676 14.0676 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 0.5774 0.0999 ( 1544 PWs) bands (ev): -11.8465 -11.8465 -11.8385 -11.8385 -6.0604 -6.0604 -6.0437 -6.0437 -2.9966 -2.9966 -2.9893 -2.9893 1.8851 1.8851 2.0043 2.0043 7.1706 7.1706 7.4699 7.4699 13.7635 13.7635 13.9629 13.9629 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 0.4330-0.0000 ( 1549 PWs) bands (ev): -12.2083 -12.2083 -12.1886 -12.1886 -5.1087 -5.1087 -5.0814 -5.0814 -3.3940 -3.3940 -3.3779 -3.3779 1.2152 1.2152 1.5436 1.5436 8.0042 8.0042 8.4080 8.4080 12.3902 12.3902 15.1085 15.1085 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 0.4330 0.0999 ( 1544 PWs) bands (ev): -12.2034 -12.2034 -12.1935 -12.1935 -5.1019 -5.1019 -5.0882 -5.0882 -3.3901 -3.3901 -3.3818 -3.3818 1.2943 1.2943 1.4584 1.4584 8.0926 8.0926 8.2919 8.2919 12.8734 12.8734 14.0343 14.0343 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 0.5292-0.0000 ( 1545 PWs) bands (ev): -11.7088 -11.7088 -11.6934 -11.6934 -5.6144 -5.6144 -5.5862 -5.5862 -4.0035 -4.0035 -3.9848 -3.9848 2.0435 2.0435 2.2809 2.2809 7.2181 7.2181 7.5530 7.5530 14.1378 14.1378 15.4315 15.4316 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 0.0999 ( 1548 PWs) bands (ev): -11.7050 -11.7050 -11.6973 -11.6973 -5.6074 -5.6074 -5.5933 -5.5933 -3.9990 -3.9990 -3.9894 -3.9894 2.1013 2.1013 2.2200 2.2200 7.3002 7.3002 7.4677 7.4677 14.1617 14.1617 14.5328 14.5328 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 ( 1545 PWs) bands (ev): -11.5187 -11.5187 -11.5048 -11.5048 -5.3773 -5.3773 -5.3721 -5.3721 -4.6862 -4.6862 -4.6799 -4.6799 2.3756 2.3756 2.5795 2.5795 7.1580 7.1580 7.1580 7.1580 15.4411 15.4412 15.4474 15.4475 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 0.0999 ( 1548 PWs) bands (ev): -11.5153 -11.5153 -11.5083 -11.5083 -5.3772 -5.3772 -5.3720 -5.3720 -4.6865 -4.6865 -4.6801 -4.6801 2.4254 2.4254 2.5273 2.5273 7.1633 7.1633 7.1633 7.1633 14.4470 14.4470 14.4488 14.4488 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 the Fermi energy is 3.9861 ev ! total energy = -53.92191954 Ry Harris-Foulkes estimate = -53.92191954 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.03183705 Ry hartree contribution = 25.12921556 Ry xc contribution = -17.60798618 Ry ewald contribution = -25.41131188 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BN.save init_run : 1.31s CPU 1.80s WALL ( 1 calls) electrons : 6.78s CPU 10.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 5.97s CPU 8.57s WALL ( 8 calls) sum_band : 0.75s CPU 0.79s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 646 calls) cegterg : 5.85s CPU 6.03s WALL ( 304 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 304 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 3.35s CPU 3.58s WALL ( 1121 calls) s_psi : 0.08s CPU 0.08s WALL ( 1121 calls) g_psi : 0.01s CPU 0.01s WALL ( 779 calls) cdiaghg : 2.30s CPU 2.21s WALL ( 1083 calls) cegterg:over : 0.12s CPU 0.16s WALL ( 779 calls) cegterg:upda : 0.10s CPU 0.12s WALL ( 779 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 304 calls) cdiaghg:chol : 0.10s CPU 0.12s WALL ( 1083 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1083 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 2166 calls) Called by h_psi: h_psi:vloc : 3.09s CPU 3.32s WALL ( 1121 calls) h_psi:vnl : 0.25s CPU 0.26s WALL ( 1121 calls) add_vuspsi : 0.11s CPU 0.10s WALL ( 1121 calls) General routines calbec : 0.20s CPU 0.20s WALL ( 1425 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 3.42s CPU 3.68s WALL ( 95808 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 1.79s CPU 1.98s WALL ( 96139 calls) PWSCF : 9.23s CPU 19.16s WALL This run was terminated on: 15:43:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=