Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:48 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 45 45 13 1162 1162 179 Max 46 46 14 1166 1166 182 Sum 1651 1651 475 41913 41913 6471 bravais-lattice index = 14 lattice parameter (alat) = 7.6175 a.u. unit-cell volume = 296.0935 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.617485 celldm(2)= 1.000000 celldm(3)= 0.773505 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 0.773505 ) 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 1.292816 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( 0.3867527 ) 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 ) ( -0.3867527 ) 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 ) ( -0.3867527 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1616020), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.3232040), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.4848060), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.6464080), wk = 0.0025510 k( 6) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1649572 0.1616020), wk = 0.0306122 k( 8) = ( 0.0000000 0.1649572 0.3232040), wk = 0.0306122 k( 9) = ( 0.0000000 0.1649572 0.4848060), wk = 0.0306122 k( 10) = ( 0.0000000 0.1649572 -0.6464080), wk = 0.0153061 k( 11) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.3299144 0.1616020), wk = 0.0306122 k( 13) = ( 0.0000000 0.3299144 0.3232040), wk = 0.0306122 k( 14) = ( 0.0000000 0.3299144 0.4848060), wk = 0.0306122 k( 15) = ( 0.0000000 0.3299144 -0.6464080), wk = 0.0153061 k( 16) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4948717 0.1616020), wk = 0.0306122 k( 18) = ( 0.0000000 0.4948717 0.3232040), wk = 0.0306122 k( 19) = ( 0.0000000 0.4948717 0.4848060), wk = 0.0306122 k( 20) = ( 0.0000000 0.4948717 -0.6464080), wk = 0.0153061 k( 21) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.2474358 0.1616020), wk = 0.0306122 k( 23) = ( 0.1428571 0.2474358 0.3232040), wk = 0.0306122 k( 24) = ( 0.1428571 0.2474358 0.4848060), wk = 0.0306122 k( 25) = ( 0.1428571 0.2474358 -0.6464080), wk = 0.0153061 k( 26) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.4123930 0.1616020), wk = 0.0612245 k( 28) = ( 0.1428571 0.4123930 0.3232040), wk = 0.0612245 k( 29) = ( 0.1428571 0.4123930 0.4848060), wk = 0.0612245 k( 30) = ( 0.1428571 0.4123930 -0.6464080), wk = 0.0306122 k( 31) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.5773503 0.1616020), wk = 0.0306122 k( 33) = ( 0.1428571 0.5773503 0.3232040), wk = 0.0306122 k( 34) = ( 0.1428571 0.5773503 0.4848060), wk = 0.0306122 k( 35) = ( 0.1428571 0.5773503 -0.6464080), wk = 0.0153061 k( 36) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.4948717 0.1616020), wk = 0.0306122 k( 38) = ( 0.2857143 0.4948717 0.3232040), wk = 0.0306122 k( 39) = ( 0.2857143 0.4948717 0.4848060), wk = 0.0306122 k( 40) = ( 0.2857143 0.4948717 -0.6464080), wk = 0.0153061 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0306122 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0306122 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0153061 k( 11) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0306122 k( 13) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 14) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0306122 k( 15) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0153061 k( 16) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0306122 k( 18) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 19) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0306122 k( 20) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0153061 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.1428571 0.1250000), wk = 0.0306122 k( 23) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0306122 k( 24) = ( 0.1428571 0.1428571 0.3750000), wk = 0.0306122 k( 25) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0153061 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.2857143 0.1250000), wk = 0.0612245 k( 28) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 29) = ( 0.1428571 0.2857143 0.3750000), wk = 0.0612245 k( 30) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0306122 k( 31) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.4285714 0.1250000), wk = 0.0306122 k( 33) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0306122 k( 34) = ( 0.1428571 0.4285714 0.3750000), wk = 0.0306122 k( 35) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0153061 k( 36) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.2857143 0.1250000), wk = 0.0306122 k( 38) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0306122 k( 39) = ( 0.2857143 0.2857143 0.3750000), wk = 0.0306122 k( 40) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0153061 Dense grid: 41913 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 288, 20) NL pseudopotentials 0.12 Mb ( 144, 56) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1163) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 288, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 56, 2, 20) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 11.99022, renormalised to 12.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 12.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 4.9 secs total energy = -42.27386379 Ry Harris-Foulkes estimate = -42.53014358 Ry estimated scf accuracy < 0.37656963 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 2.6 total cpu time spent up to now is 7.0 secs total energy = -42.37926433 Ry Harris-Foulkes estimate = -42.42404375 Ry estimated scf accuracy < 0.08469404 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -42.39672727 Ry Harris-Foulkes estimate = -42.39658023 Ry estimated scf accuracy < 0.00064094 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 3.4 total cpu time spent up to now is 11.2 secs total energy = -42.39683108 Ry Harris-Foulkes estimate = -42.39683271 Ry estimated scf accuracy < 0.00001057 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.9 secs total energy = -42.39683382 Ry Harris-Foulkes estimate = -42.39683383 Ry estimated scf accuracy < 0.00000033 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.3 total cpu time spent up to now is 14.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5299 PWs) bands (ev): -41.8259 -41.8259 -41.7762 -41.7762 -6.0561 -6.0561 0.7085 0.7085 1.9959 1.9959 1.9978 1.9978 7.2134 7.2134 8.0973 8.0973 8.0975 8.0975 8.8207 8.8207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1616 ( 5257 PWs) bands (ev): -41.8233 -41.8233 -41.7774 -41.7774 -5.8958 -5.8958 0.2119 0.2119 2.2272 2.2272 2.2291 2.2291 7.2449 7.2449 8.3213 8.3213 8.3216 8.3216 8.9157 8.9157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3232 ( 5215 PWs) bands (ev): -41.8160 -41.8160 -41.7809 -41.7809 -5.4187 -5.4187 -0.9552 -0.9552 2.9192 2.9192 2.9212 2.9212 7.3531 7.3531 8.8122 8.8122 8.8938 8.8938 8.8944 8.8944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4848 ( 5227 PWs) bands (ev): -41.8062 -41.8062 -41.7872 -41.7872 -4.6378 -4.6378 -2.3114 -2.3114 4.0653 4.0653 4.0673 4.0673 7.5702 7.5702 7.6131 7.6131 7.6153 7.6153 8.3870 8.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6464 ( 5204 PWs) bands (ev): -41.7959 -41.7959 -41.7959 -41.7959 -3.5818 -3.5818 -3.5818 -3.5818 5.6486 5.6486 5.6486 5.6486 5.6507 5.6507 5.6507 5.6507 7.9228 7.9228 7.9228 7.9228 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5245 PWs) bands (ev): -41.8236 -41.8236 -41.7783 -41.7783 -5.9714 -5.9714 0.7177 0.7177 1.4119 1.4119 1.7722 1.7722 7.5211 7.5211 8.4548 8.4548 8.7573 8.7573 9.0044 9.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1616 ( 5244 PWs) bands (ev): -41.8211 -41.8211 -41.7793 -41.7793 -5.8112 -5.8112 0.2351 0.2351 1.6320 1.6320 2.0041 2.0041 7.5804 7.5804 8.4716 8.4716 8.9749 8.9749 9.1949 9.1949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3232 ( 5229 PWs) bands (ev): -41.8144 -41.8144 -41.7824 -41.7824 -5.3347 -5.3347 -0.9082 -0.9082 2.2894 2.2894 2.6982 2.6982 7.6917 7.6917 8.2165 8.2165 9.1770 9.1770 9.3435 9.3435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4848 ( 5214 PWs) bands (ev): -41.8053 -41.8053 -41.7879 -41.7879 -4.5560 -4.5560 -2.2461 -2.2461 3.3690 3.3690 3.8483 3.8483 6.5535 6.5535 7.4315 7.4315 8.1131 8.1131 8.9236 8.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.6464 ( 5198 PWs) bands (ev): -41.7958 -41.7958 -41.7958 -41.7958 -3.5056 -3.5056 -3.5056 -3.5056 4.8314 4.8314 4.8314 4.8314 5.4399 5.4399 5.4399 5.4399 8.4893 8.4893 8.4893 8.4893 occupation numbers 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5223 PWs) bands (ev): -41.8175 -41.8175 -41.7839 -41.7839 -5.7589 -5.7589 0.3448 0.3448 0.7637 0.7637 1.3541 1.3541 7.4048 7.4048 9.5463 9.5463 9.9966 9.9966 10.4470 10.4470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1616 ( 5237 PWs) bands (ev): -41.8155 -41.8155 -41.7845 -41.7845 -5.5991 -5.5991 0.2647 0.2647 0.6012 0.6012 1.5870 1.5870 7.3911 7.3911 9.2899 9.2899 10.2047 10.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3232 ( 5228 PWs) bands (ev): -41.8101 -41.8101 -41.7863 -41.7863 -5.1245 -5.1245 -0.7980 -0.7980 1.2017 1.2017 2.2840 2.2840 6.8882 6.8882 8.6351 8.6351 9.4208 9.4208 9.9850 9.9850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4848 ( 5217 PWs) bands (ev): -41.8028 -41.8028 -41.7900 -41.7900 -4.3521 -4.3521 -2.0870 -2.0870 2.2240 2.2240 3.4402 3.4402 5.2993 5.2993 7.0682 7.0682 8.7235 8.7235 9.6330 9.6330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6464 ( 5216 PWs) bands (ev): -41.7956 -41.7956 -41.7956 -41.7956 -3.3168 -3.3168 -3.3168 -3.3168 3.6188 3.6188 3.6188 3.6188 5.0441 5.0441 5.0441 5.0441 9.1662 9.1662 9.1662 9.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5230 PWs) bands (ev): -41.8103 -41.8103 -41.7908 -41.7908 -5.5589 -5.5589 -0.3679 -0.3679 0.7820 0.7820 1.0759 1.0759 7.2323 7.2323 10.4095 10.4095 11.5288 11.5288 11.6806 11.6807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1616 ( 5230 PWs) bands (ev): -41.8089 -41.8089 -41.7908 -41.7908 -5.3994 -5.3994 -0.1847 -0.1847 0.3779 0.3779 1.3092 1.3092 7.1377 7.1377 9.8179 9.8179 11.0819 11.0819 11.7959 11.7959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3232 ( 5232 PWs) bands (ev): -41.8049 -41.8049 -41.7911 -41.7911 -4.9271 -4.9271 -0.7101 -0.7101 0.4794 0.4794 2.0080 2.0080 6.2896 6.2896 8.8446 8.8446 9.2263 9.2263 10.7750 10.7750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.4848 ( 5228 PWs) bands (ev): -41.8000 -41.8000 -41.7925 -41.7925 -4.1618 -4.1618 -1.9447 -1.9447 1.4744 1.4744 3.1675 3.1675 4.5523 4.5523 6.8166 6.8166 8.9815 8.9815 10.2093 10.2093 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 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6464 ( 5200 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1432 -3.1432 -3.1432 -3.1432 2.8553 2.8553 2.8553 2.8553 4.7778 4.7778 4.7778 4.7778 9.5394 9.5394 9.5394 9.5394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5245 PWs) bands (ev): -41.8194 -41.8194 -41.7822 -41.7822 -5.8216 -5.8216 0.7052 0.7052 0.7302 0.7302 1.3594 1.3594 8.0689 8.0689 8.5065 8.5065 9.3674 9.3674 10.3604 10.3604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1616 ( 5249 PWs) bands (ev): -41.8172 -41.8172 -41.7829 -41.7829 -5.6616 -5.6616 0.2727 0.2727 0.9175 0.9175 1.5852 1.5852 8.1486 8.1486 8.3544 8.3544 9.5723 9.5723 10.4544 10.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3232 ( 5230 PWs) bands (ev): -41.8114 -41.8114 -41.7851 -41.7851 -5.1864 -5.1864 -0.8280 -0.8280 1.5499 1.5499 2.2672 2.2672 7.4820 7.4820 8.3217 8.3217 9.3779 9.3779 9.4813 9.4813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.4848 ( 5209 PWs) bands (ev): -41.8036 -41.8036 -41.7893 -41.7893 -4.4119 -4.4119 -2.1327 -2.1327 2.5854 2.5854 3.3870 3.3870 5.7754 5.7754 6.9787 6.9787 8.7930 8.7930 9.4008 9.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6464 ( 5210 PWs) bands (ev): -41.7957 -41.7957 -41.7957 -41.7957 -3.3719 -3.3719 -3.3719 -3.3719 3.9450 3.9450 3.9456 3.9456 5.0764 5.0764 5.0774 5.0774 9.1393 9.1393 9.1398 9.1398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5226 PWs) bands (ev): -41.8123 -41.8123 -41.7889 -41.7889 -5.6076 -5.6076 -0.0551 -0.0551 0.7422 0.7422 0.9116 0.9116 8.0412 8.0412 9.9445 9.9445 10.0716 10.0716 12.1955 12.1955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1616 ( 5227 PWs) bands (ev): -41.8107 -41.8107 -41.7890 -41.7890 -5.4479 -5.4479 0.1275 0.1275 0.3557 0.3557 1.1147 1.1147 7.9441 7.9441 9.4573 9.4573 10.3697 10.3697 11.2640 11.2640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3232 ( 5215 PWs) bands (ev): -41.8063 -41.8063 -41.7898 -41.7898 -4.9748 -4.9748 -0.7215 -0.7215 0.7760 0.7760 1.7780 1.7780 6.8997 6.8997 8.6430 8.6430 9.2674 9.2674 10.4241 10.4241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.4848 ( 5236 PWs) bands (ev): -41.8007 -41.8007 -41.7918 -41.7918 -4.2073 -4.2073 -1.9757 -1.9757 1.7781 1.7781 2.8398 2.8398 5.0951 5.0951 6.5268 6.5268 9.4139 9.4139 10.2583 10.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.6464 ( 5216 PWs) bands (ev): -41.7955 -41.7955 -41.7955 -41.7955 -3.1836 -3.1836 -3.1836 -3.1836 3.0701 3.0701 3.0706 3.0706 4.6842 4.6842 4.6853 4.6853 9.8768 9.8768 9.8775 9.8775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5240 PWs) bands (ev): -41.8072 -41.8072 -41.7939 -41.7939 -5.4994 -5.4994 -0.3830 -0.3830 0.7084 0.7084 0.7847 0.7847 7.9466 7.9466 10.9626 10.9626 11.1727 11.1727 11.6198 11.6198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1616 ( 5224 PWs) bands (ev): -41.8059 -41.8059 -41.7936 -41.7936 -5.3400 -5.3400 -0.1921 -0.1921 0.3800 0.3800 0.9309 0.9309 7.8052 7.8052 10.0585 10.0585 10.7040 10.7040 11.7685 11.7686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3232 ( 5239 PWs) bands (ev): -41.8027 -41.8027 -41.7933 -41.7933 -4.8681 -4.8681 -0.6741 -0.6741 0.4508 0.4508 1.5906 1.5906 6.6479 6.6479 8.6244 8.6244 9.2925 9.2925 11.3401 11.3401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.4848 ( 5212 PWs) bands (ev): -41.7987 -41.7987 -41.7936 -41.7936 -4.1046 -4.1046 -1.8992 -1.8992 1.4382 1.4382 2.6246 2.6246 4.8227 4.8227 6.3677 6.3677 9.5901 9.5901 10.8368 10.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.6464 ( 5214 PWs) bands (ev): -41.7954 -41.7954 -41.7954 -41.7954 -3.0901 -3.0901 -3.0901 -3.0901 2.7163 2.7163 2.7168 2.7168 4.5345 4.5345 4.5355 4.5355 10.1881 10.1881 10.1888 10.1888 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 0.1315 0.1315 0.1232 0.1232 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5232 PWs) bands (ev): -41.8051 -41.8051 -41.7959 -41.7959 -5.4736 -5.4736 -0.1627 -0.1627 0.2628 0.2628 0.7845 0.7845 9.7338 9.7338 9.7998 9.7998 10.8853 10.8853 11.8307 11.8307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1616 ( 5220 PWs) bands (ev): -41.8040 -41.8040 -41.7955 -41.7955 -5.3141 -5.3141 0.0427 0.0427 0.3445 0.3445 0.5006 0.5006 9.1759 9.1759 9.6524 9.6524 10.7542 10.7542 10.8052 10.8052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3232 ( 5230 PWs) bands (ev): -41.8012 -41.8012 -41.7947 -41.7947 -4.8422 -4.8422 -0.6491 -0.6491 0.6529 0.6529 1.1093 1.1093 7.2510 7.2510 7.9648 7.9648 10.4473 10.4473 10.7808 10.7808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.4848 ( 5219 PWs) bands (ev): -41.7979 -41.7979 -41.7944 -41.7944 -4.0789 -4.0789 -1.8763 -1.8763 1.6350 1.6350 2.0929 2.0929 5.2539 5.2539 5.8409 5.8409 10.8239 10.8239 10.9936 10.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.6464 ( 5214 PWs) bands (ev): -41.7954 -41.7954 -41.7954 -41.7954 -3.0654 -3.0654 -3.0654 -3.0654 2.6902 2.6902 2.6910 2.6910 4.3403 4.3403 4.3417 4.3417 11.0724 11.0724 11.0736 11.0736 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 the Fermi energy is 4.5088 ev ! total energy = -42.39683390 Ry Harris-Foulkes estimate = -42.39683390 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.01556156 Ry hartree contribution = 8.79502921 Ry xc contribution = -13.11881862 Ry ewald contribution = -23.05744943 Ry smearing contrib. (-TS) = -0.00003350 Ry convergence has been achieved in 6 iterations Writing output data file LiB.save init_run : 1.52s CPU 1.81s WALL ( 1 calls) electrons : 10.52s CPU 12.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 9.00s CPU 10.43s WALL ( 6 calls) sum_band : 1.44s CPU 1.46s WALL ( 6 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.02s WALL ( 7 calls) newd : 0.03s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 520 calls) cegterg : 8.71s CPU 8.84s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.06s WALL ( 240 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 7.65s CPU 7.84s WALL ( 890 calls) s_psi : 0.10s CPU 0.10s WALL ( 890 calls) g_psi : 0.03s CPU 0.01s WALL ( 610 calls) cdiaghg : 1.52s CPU 1.50s WALL ( 850 calls) cegterg:over : 0.13s CPU 0.14s WALL ( 610 calls) cegterg:upda : 0.12s CPU 0.14s WALL ( 610 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 240 calls) cdiaghg:chol : 0.08s CPU 0.09s WALL ( 850 calls) cdiaghg:inve : 0.01s CPU 0.02s WALL ( 850 calls) cdiaghg:para : 0.10s CPU 0.11s WALL ( 1700 calls) Called by h_psi: h_psi:vloc : 7.36s CPU 7.55s WALL ( 890 calls) h_psi:vnl : 0.28s CPU 0.28s WALL ( 890 calls) add_vuspsi : 0.10s CPU 0.11s WALL ( 890 calls) General routines calbec : 0.23s CPU 0.21s WALL ( 1130 calls) fft : 0.02s CPU 0.03s WALL ( 129 calls) fftw : 8.25s CPU 8.38s WALL ( 65896 calls) Parallel routines fft_scatter : 2.60s CPU 2.75s WALL ( 66025 calls) PWSCF : 13.52s CPU 18.95s WALL This run was terminated on: 15:43: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=