Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 1:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 28 22 6 1166 861 132 Max 29 23 7 1172 877 139 Sum 1015 823 241 42105 31215 4915 bravais-lattice index = 14 lattice parameter (alat) = 7.7403 a.u. unit-cell volume = 653.0122 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 7.740318 celldm(2)= 1.000000 celldm(3)= 1.625977 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 1.625977 ) 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 0.615015 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( -0.8129883 ) 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 ) ( -0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( -0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( 0.8129883 ) 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 ) ( -0.8129883 ) 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 ) ( -0.8129883 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1537538), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3075075), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1537538), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3075075), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1537538), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3075075), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1537538), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3075075), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1537538), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3075075), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1537538), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3075075), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1537538), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3075075), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1537538), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3075075), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1537538), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3075075), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1537538), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3075075), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 42105 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 31215 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 240, 44) NL pseudopotentials 0.18 Mb ( 120, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1168) G-vector shells 0.00 Mb ( 598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 240, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99949, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 23.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.1 secs total energy = -305.16202962 Ry Harris-Foulkes estimate = -305.19086875 Ry estimated scf accuracy < 0.04600472 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.8 secs total energy = -305.14385040 Ry Harris-Foulkes estimate = -305.21800684 Ry estimated scf accuracy < 0.20836899 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.7 total cpu time spent up to now is 13.2 secs total energy = -305.18241488 Ry Harris-Foulkes estimate = -305.18366172 Ry estimated scf accuracy < 0.00411393 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.6 total cpu time spent up to now is 15.5 secs total energy = -305.18303595 Ry Harris-Foulkes estimate = -305.18305961 Ry estimated scf accuracy < 0.00010407 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.4 total cpu time spent up to now is 17.6 secs total energy = -305.18305254 Ry Harris-Foulkes estimate = -305.18305228 Ry estimated scf accuracy < 0.00000110 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 3.1 total cpu time spent up to now is 20.3 secs total energy = -305.18305320 Ry Harris-Foulkes estimate = -305.18305323 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3923 PWs) bands (ev): -10.9992 -10.9992 -10.7094 -10.7094 0.2031 0.2031 0.4469 0.4469 0.5013 0.5013 0.5312 0.5312 0.6479 0.6479 2.7037 2.7037 3.0709 3.0709 3.3316 3.3316 3.4690 3.4690 3.6096 3.6096 3.6880 3.6880 3.8762 3.8762 5.0670 5.0670 5.1157 5.1157 5.1433 5.1433 5.1880 5.1880 5.6218 5.6218 7.4812 7.4812 10.5704 10.5704 11.1445 11.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1538 ( 3898 PWs) bands (ev): -10.9588 -10.9588 -10.7540 -10.7540 0.2719 0.2719 0.4227 0.4227 0.5225 0.5225 0.6260 0.6260 0.7137 0.7137 2.1163 2.1163 3.3181 3.3181 3.3551 3.3551 3.4990 3.4990 3.6137 3.6137 3.6534 3.6534 3.8258 3.8258 5.0823 5.0823 5.1272 5.1272 5.1356 5.1356 5.1796 5.1796 5.9490 5.9490 7.2114 7.2114 10.8914 10.8914 11.1725 11.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3075 ( 3880 PWs) bands (ev): -10.8585 -10.8585 -10.8585 -10.8585 0.3600 0.3600 0.3600 0.3600 0.5739 0.5739 0.5739 0.5739 1.3017 1.3017 1.3017 1.3017 3.3964 3.3964 3.3964 3.3964 3.5739 3.5739 3.5739 3.5739 3.7006 3.7006 3.7006 3.7006 5.1127 5.1127 5.1127 5.1127 5.1558 5.1558 5.1558 5.1558 6.6045 6.6045 6.6045 6.6045 11.3360 11.3360 11.3361 11.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3915 PWs) bands (ev): -10.9507 -10.9507 -10.6791 -10.6791 0.1317 0.1317 0.2727 0.2727 0.4520 0.4520 0.5689 0.5689 0.6369 0.6369 2.5809 2.5809 3.0927 3.0927 3.3497 3.3497 3.4983 3.4983 3.6337 3.6337 3.7661 3.7661 3.8726 3.8726 4.4840 4.4840 4.8134 4.8134 4.8665 4.8665 5.0021 5.0021 6.4484 6.4484 8.0448 8.0448 10.1615 10.1615 10.8048 10.8048 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.1538 ( 3901 PWs) bands (ev): -10.9127 -10.9127 -10.7207 -10.7207 0.1359 0.1359 0.2497 0.2497 0.4786 0.4786 0.6000 0.6000 0.8075 0.8075 2.1199 2.1199 3.2865 3.2865 3.3721 3.3721 3.5239 3.5239 3.6150 3.6150 3.7380 3.7380 3.8300 3.8300 4.5480 4.5480 4.7808 4.7808 4.8814 4.8814 4.9827 4.9827 6.6734 6.6734 7.7531 7.7531 10.3799 10.3799 10.9323 10.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3075 ( 3898 PWs) bands (ev): -10.8185 -10.8185 -10.8185 -10.8185 0.1859 0.1859 0.1859 0.1859 0.5390 0.5390 0.5390 0.5390 1.3915 1.3915 1.3915 1.3915 3.3988 3.3988 3.3988 3.3988 3.5792 3.5792 3.5792 3.5792 3.7394 3.7394 3.7394 3.7394 4.6736 4.6736 4.6736 4.6736 4.9328 4.9328 4.9328 4.9328 7.1883 7.1883 7.1883 7.1883 10.8480 10.8480 10.8480 10.8480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3911 PWs) bands (ev): -10.8263 -10.8263 -10.6078 -10.6078 -0.3101 -0.3101 -0.1013 -0.1013 0.4766 0.4766 0.6973 0.6973 0.7751 0.7751 2.3210 2.3210 3.1328 3.1328 3.3554 3.3554 3.6149 3.6149 3.6283 3.6283 3.8088 3.8088 3.8725 3.8725 3.9860 3.9860 4.3462 4.3462 4.4114 4.4114 4.5721 4.5721 7.4497 7.4497 8.7662 8.7662 9.2272 9.2272 10.9262 10.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1538 ( 3906 PWs) bands (ev): -10.7953 -10.7953 -10.6408 -10.6408 -0.3150 -0.3150 -0.1676 -0.1676 0.5200 0.5200 0.6908 0.6908 0.9827 0.9827 2.0603 2.0603 3.2557 3.2557 3.3807 3.3807 3.5916 3.5916 3.6198 3.6198 3.8019 3.8019 3.8508 3.8508 4.0149 4.0149 4.2788 4.2788 4.4259 4.4259 4.5481 4.5481 7.5278 7.5278 8.3098 8.3098 9.8594 9.8594 11.0982 11.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3075 ( 3904 PWs) bands (ev): -10.7191 -10.7191 -10.7191 -10.7191 -0.2707 -0.2707 -0.2707 -0.2707 0.6071 0.6071 0.6071 0.6071 1.5150 1.5150 1.5150 1.5150 3.4002 3.4002 3.4002 3.4002 3.5768 3.5768 3.5768 3.5768 3.8102 3.8102 3.8102 3.8102 4.1188 4.1188 4.1188 4.1188 4.4871 4.4871 4.4871 4.4871 7.8288 7.8288 7.8288 7.8288 10.6958 10.6958 10.6958 10.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3901 PWs) bands (ev): -10.6850 -10.6850 -10.5452 -10.5452 -0.7837 -0.7837 -0.4305 -0.4305 0.5519 0.5519 0.8548 0.8548 0.9902 0.9902 2.0480 2.0480 3.1660 3.1660 3.3373 3.3373 3.4800 3.4800 3.4969 3.4969 3.6460 3.6460 3.8911 3.8911 4.0050 4.0050 4.1109 4.1109 4.1664 4.1664 4.2060 4.2060 7.9464 7.9464 8.3299 8.3299 8.9041 8.9041 11.7858 11.7858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1538 ( 3897 PWs) bands (ev): -10.6648 -10.6648 -10.5659 -10.5659 -0.7677 -0.7677 -0.5215 -0.5215 0.5973 0.5973 0.8136 0.8136 1.1780 1.1780 1.9282 1.9282 3.2528 3.2528 3.3653 3.3653 3.4796 3.4796 3.5082 3.5082 3.6231 3.6231 3.8284 3.8284 4.0281 4.0281 4.0942 4.0942 4.1461 4.1461 4.1667 4.1667 7.7919 7.7919 8.1175 8.1175 9.7736 9.7736 11.2901 11.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3075 ( 3906 PWs) bands (ev): -10.6156 -10.6156 -10.6156 -10.6156 -0.6793 -0.6793 -0.6793 -0.6793 0.7045 0.7045 0.7045 0.7045 1.5878 1.5878 1.5878 1.5878 3.3945 3.3945 3.3945 3.3945 3.4950 3.4950 3.4950 3.4950 3.6451 3.6451 3.6451 3.6451 4.0692 4.0692 4.0692 4.0692 4.1316 4.1316 4.1316 4.1316 7.8951 7.8951 7.8951 7.8951 10.6959 10.6959 10.6959 10.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3904 PWs) bands (ev): -10.6138 -10.6138 -10.5294 -10.5294 -0.9711 -0.9711 -0.5611 -0.5611 0.5873 0.5873 0.9247 0.9247 1.1231 1.1231 1.9044 1.9044 3.1793 3.1793 3.3104 3.3104 3.3703 3.3703 3.3719 3.3719 3.6369 3.6369 3.8567 3.8567 3.9684 3.9684 4.0088 4.0088 4.1254 4.1254 4.2417 4.2417 7.9550 7.9550 8.0229 8.0229 8.9271 8.9271 12.2420 12.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1538 ( 3912 PWs) bands (ev): -10.6013 -10.6013 -10.5416 -10.5416 -0.9466 -0.9466 -0.6597 -0.6597 0.6344 0.6344 0.8717 0.8717 1.2809 1.2809 1.8444 1.8444 3.2560 3.2560 3.3315 3.3315 3.3689 3.3689 3.4014 3.4014 3.6072 3.6072 3.8553 3.8553 3.8883 3.8883 3.9785 3.9785 4.1381 4.1381 4.2220 4.2220 7.7054 7.7054 8.0189 8.0189 9.7512 9.7512 11.3407 11.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3075 ( 3900 PWs) bands (ev): -10.5713 -10.5713 -10.5713 -10.5713 -0.8387 -0.8387 -0.8387 -0.8387 0.7503 0.7503 0.7503 0.7503 1.6096 1.6096 1.6096 1.6096 3.3597 3.3597 3.3597 3.3597 3.4158 3.4158 3.4158 3.4158 3.6176 3.6176 3.6176 3.6176 3.9313 3.9313 3.9313 3.9313 4.1838 4.1838 4.1838 4.1838 7.8416 7.8416 7.8416 7.8416 10.5995 10.5995 10.5995 10.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3915 PWs) bands (ev): -10.8641 -10.8641 -10.6282 -10.6282 -0.1116 -0.1116 -0.0389 -0.0389 0.4788 0.4788 0.6424 0.6424 0.7000 0.7000 2.3920 2.3920 3.1212 3.1212 3.3722 3.3722 3.5678 3.5678 3.6346 3.6346 3.8308 3.8308 3.9045 3.9045 4.0591 4.0591 4.4266 4.4266 4.5715 4.5715 4.6036 4.6036 7.2963 7.2963 8.8368 8.8368 9.4980 9.4980 10.4722 10.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1538 ( 3901 PWs) bands (ev): -10.8308 -10.8308 -10.6640 -10.6640 -0.1244 -0.1244 -0.0801 -0.0801 0.5059 0.5059 0.6175 0.6175 0.9353 0.9353 2.0858 2.0858 3.2571 3.2571 3.3900 3.3900 3.5753 3.5753 3.6117 3.6117 3.8136 3.8136 3.8611 3.8611 4.1159 4.1159 4.3994 4.3994 4.5341 4.5341 4.5991 4.5991 7.4413 7.4413 8.3710 8.3710 9.9635 9.9635 10.6678 10.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3075 ( 3894 PWs) bands (ev): -10.7489 -10.7489 -10.7484 -10.7484 -0.1378 -0.1378 -0.1043 -0.1043 0.5382 0.5382 0.5712 0.5712 1.4895 1.4895 1.4911 1.4911 3.3883 3.3883 3.4101 3.4101 3.5782 3.5782 3.5797 3.5797 3.8051 3.8051 3.8068 3.8068 4.2386 4.2386 4.2620 4.2620 4.5426 4.5426 4.5813 4.5813 7.8053 7.8053 7.8375 7.8375 10.5957 10.5957 10.6312 10.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3893 PWs) bands (ev): -10.7301 -10.7301 -10.5611 -10.5611 -0.5788 -0.5788 -0.2967 -0.2967 0.5001 0.5001 0.7080 0.7080 0.9057 0.9057 2.1200 2.1200 3.1528 3.1528 3.3751 3.3751 3.5327 3.5327 3.5872 3.5872 3.6720 3.6720 3.8405 3.8405 4.0141 4.0141 4.0992 4.0992 4.1692 4.1692 4.2780 4.2780 8.1668 8.1668 8.5754 8.5754 9.4543 9.4543 10.9818 10.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1538 ( 3898 PWs) bands (ev): -10.7058 -10.7058 -10.5864 -10.5864 -0.5633 -0.5633 -0.3729 -0.3729 0.5104 0.5104 0.6618 0.6618 1.1330 1.1330 1.9751 1.9751 3.2444 3.2444 3.3877 3.3877 3.5325 3.5325 3.5727 3.5727 3.6717 3.6717 3.8127 3.8127 4.0213 4.0213 4.0950 4.0950 4.1550 4.1550 4.2080 4.2080 8.1139 8.1139 8.4492 8.4492 9.9814 9.9814 11.1488 11.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3075 ( 3902 PWs) bands (ev): -10.6473 -10.6473 -10.6460 -10.6460 -0.5194 -0.5194 -0.4681 -0.4681 0.5454 0.5454 0.5945 0.5945 1.5859 1.5859 1.5923 1.5923 3.3685 3.3685 3.4145 3.4145 3.5242 3.5242 3.5574 3.5574 3.6802 3.6802 3.7276 3.7276 4.0126 4.0126 4.0824 4.0824 4.1273 4.1273 4.1850 4.1850 8.1937 8.1937 8.2514 8.2514 10.8444 10.8444 10.8880 10.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3892 PWs) bands (ev): -10.6173 -10.6173 -10.5267 -10.5267 -0.8891 -0.8891 -0.4564 -0.4564 0.4822 0.4822 0.7713 0.7713 1.1302 1.1302 1.8740 1.8740 3.1727 3.1727 3.2814 3.2814 3.3628 3.3628 3.4193 3.4193 3.6014 3.6014 3.7835 3.7835 3.9299 3.9299 4.0121 4.0121 4.1596 4.1596 4.2443 4.2443 7.9147 7.9147 8.4679 8.4679 9.5062 9.5062 12.0047 12.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1538 ( 3901 PWs) bands (ev): -10.6040 -10.6040 -10.5398 -10.5398 -0.8545 -0.8545 -0.5522 -0.5522 0.4883 0.4883 0.7039 0.7039 1.3161 1.3161 1.8418 1.8418 3.2460 3.2460 3.2965 3.2965 3.3705 3.3705 3.4305 3.4305 3.5745 3.5745 3.7920 3.7920 3.8845 3.8845 3.9371 3.9371 4.1519 4.1519 4.2261 4.2261 7.9444 7.9444 8.4523 8.4523 10.0553 10.0553 11.4518 11.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3075 ( 3906 PWs) bands (ev): -10.5728 -10.5728 -10.5709 -10.5709 -0.7622 -0.7622 -0.7025 -0.7025 0.5431 0.5431 0.5996 0.5996 1.6417 1.6417 1.6535 1.6535 3.3051 3.3051 3.3629 3.3629 3.3913 3.3913 3.4554 3.4554 3.5939 3.5939 3.6252 3.6252 3.8131 3.8131 3.9234 3.9234 4.1706 4.1706 4.2149 4.2149 8.1908 8.1908 8.2486 8.2486 10.8894 10.8894 10.9041 10.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3877 PWs) bands (ev): -10.6207 -10.6207 -10.5242 -10.5242 -0.7881 -0.7881 -0.3320 -0.3320 0.3951 0.3951 0.5595 0.5595 1.1384 1.1384 1.8439 1.8439 3.1675 3.1675 3.2459 3.2459 3.3912 3.3912 3.4566 3.4566 3.5343 3.5343 3.7343 3.7343 3.8906 3.8906 4.0377 4.0377 4.1857 4.1857 4.2377 4.2377 7.8732 7.8732 9.0168 9.0168 10.8082 10.8082 10.9892 10.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1538 ( 3894 PWs) bands (ev): -10.6065 -10.6065 -10.5382 -10.5382 -0.7373 -0.7373 -0.4192 -0.4192 0.3509 0.3509 0.4851 0.4851 1.3459 1.3459 1.8358 1.8358 3.2356 3.2356 3.2654 3.2654 3.3846 3.3846 3.4668 3.4668 3.5135 3.5135 3.7360 3.7360 3.8832 3.8832 3.9121 3.9121 4.1662 4.1662 4.2281 4.2281 8.1767 8.1767 8.9280 8.9280 10.9559 10.9559 11.0605 11.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3075 ( 3898 PWs) bands (ev): -10.5737 -10.5737 -10.5710 -10.5710 -0.6493 -0.6493 -0.5352 -0.5352 0.3104 0.3104 0.4224 0.4224 1.6709 1.6709 1.6851 1.6851 3.2802 3.2802 3.3305 3.3305 3.3946 3.3946 3.4772 3.4772 3.5709 3.5709 3.6264 3.6264 3.7391 3.7391 3.8919 3.8919 4.1704 4.1704 4.2329 4.2329 8.6016 8.6016 8.7012 8.7012 11.4991 11.5000 11.5174 11.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3876 PWs) bands (ev): -10.5601 -10.5601 -10.5231 -10.5231 -0.8650 -0.8650 -0.2616 -0.2616 0.2460 0.2460 0.4829 0.4829 1.3290 1.3290 1.6391 1.6391 3.1254 3.1254 3.1745 3.1745 3.3214 3.3214 3.4196 3.4196 3.4949 3.4949 3.6716 3.6716 3.8020 3.8020 4.1030 4.1030 4.2369 4.2369 4.2781 4.2781 7.5513 7.5513 9.2869 9.2869 10.8816 10.8816 12.1477 12.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1538 ( 3900 PWs) bands (ev): -10.5545 -10.5545 -10.5282 -10.5282 -0.7944 -0.7944 -0.3590 -0.3590 0.1869 0.1869 0.3903 0.3903 1.4974 1.4974 1.7164 1.7164 3.1435 3.1435 3.2397 3.2397 3.3288 3.3288 3.4104 3.4104 3.4782 3.4782 3.6639 3.6639 3.8019 3.8019 3.9300 3.9300 4.2139 4.2139 4.2847 4.2847 7.9978 7.9978 9.2089 9.2089 11.0099 11.0099 11.7922 11.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3075 ( 3884 PWs) bands (ev): -10.5427 -10.5427 -10.5394 -10.5394 -0.6699 -0.6699 -0.5072 -0.5072 0.1428 0.1428 0.3048 0.3048 1.7094 1.7094 1.7266 1.7266 3.1674 3.1674 3.3104 3.3104 3.3449 3.3449 3.4032 3.4032 3.5555 3.5555 3.6229 3.6229 3.6579 3.6579 3.8044 3.8044 4.2221 4.2221 4.2935 4.2935 8.7309 8.7309 8.8402 8.8402 11.4828 11.4828 11.4932 11.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4110 ev ! total energy = -305.18305322 Ry Harris-Foulkes estimate = -305.18305322 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.43936936 Ry hartree contribution = 103.97577661 Ry xc contribution = -106.76311466 Ry ewald contribution = -163.95634581 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CuBr.save init_run : 0.85s CPU 1.24s WALL ( 1 calls) electrons : 18.32s CPU 20.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.84s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.54s CPU 16.81s WALL ( 8 calls) sum_band : 2.49s CPU 2.53s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.25s CPU 0.27s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 510 calls) cegterg : 14.91s CPU 15.22s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.55s WALL ( 240 calls) addusdens : 0.13s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 9.60s CPU 9.85s WALL ( 971 calls) s_psi : 0.61s CPU 0.66s WALL ( 971 calls) g_psi : 0.03s CPU 0.02s WALL ( 701 calls) cdiaghg : 3.96s CPU 3.97s WALL ( 911 calls) cegterg:over : 0.46s CPU 0.44s WALL ( 701 calls) cegterg:upda : 0.31s CPU 0.35s WALL ( 701 calls) cegterg:last : 0.17s CPU 0.15s WALL ( 240 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 911 calls) cdiaghg:inve : 0.12s CPU 0.11s WALL ( 911 calls) cdiaghg:para : 0.18s CPU 0.23s WALL ( 1822 calls) Called by h_psi: h_psi:vloc : 8.53s CPU 8.74s WALL ( 971 calls) h_psi:vnl : 1.06s CPU 1.08s WALL ( 971 calls) add_vuspsi : 0.54s CPU 0.54s WALL ( 971 calls) General routines calbec : 0.65s CPU 0.69s WALL ( 1211 calls) fft : 0.06s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 9.57s CPU 9.76s WALL ( 138560 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.82s CPU 3.86s WALL ( 138866 calls) PWSCF : 21.47s CPU 28.06s WALL This run was terminated on: 16: 1:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=