Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16: 0 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 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 26 16 5 450 210 37 Max 27 17 6 453 219 40 Sum 955 583 187 16267 7705 1397 bravais-lattice index = 14 lattice parameter (alat) = 7.2510 a.u. unit-cell volume = 224.8361 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 7.251011 celldm(2)= 1.000000 celldm(3)= 0.680988 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 0.680988 ) 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 1.468454 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1468454), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2936908), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4405362), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.5873815), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7342269), wk = 0.0015625 k( 7) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0093750 k( 8) = ( 0.0000000 0.1443376 0.1468454), wk = 0.0187500 k( 9) = ( 0.0000000 0.1443376 0.2936908), wk = 0.0187500 k( 10) = ( 0.0000000 0.1443376 0.4405362), wk = 0.0187500 k( 11) = ( 0.0000000 0.1443376 0.5873815), wk = 0.0187500 k( 12) = ( 0.0000000 0.1443376 -0.7342269), wk = 0.0093750 k( 13) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 0.2886751 0.1468454), wk = 0.0187500 k( 15) = ( 0.0000000 0.2886751 0.2936908), wk = 0.0187500 k( 16) = ( 0.0000000 0.2886751 0.4405362), wk = 0.0187500 k( 17) = ( 0.0000000 0.2886751 0.5873815), wk = 0.0187500 k( 18) = ( 0.0000000 0.2886751 -0.7342269), wk = 0.0093750 k( 19) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0093750 k( 20) = ( 0.0000000 0.4330127 0.1468454), wk = 0.0187500 k( 21) = ( 0.0000000 0.4330127 0.2936908), wk = 0.0187500 k( 22) = ( 0.0000000 0.4330127 0.4405362), wk = 0.0187500 k( 23) = ( 0.0000000 0.4330127 0.5873815), wk = 0.0187500 k( 24) = ( 0.0000000 0.4330127 -0.7342269), wk = 0.0093750 k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0046875 k( 26) = ( 0.0000000 -0.5773503 0.1468454), wk = 0.0093750 k( 27) = ( 0.0000000 -0.5773503 0.2936908), wk = 0.0093750 k( 28) = ( 0.0000000 -0.5773503 0.4405362), wk = 0.0093750 k( 29) = ( 0.0000000 -0.5773503 0.5873815), wk = 0.0093750 k( 30) = ( 0.0000000 -0.5773503 -0.7342269), wk = 0.0046875 k( 31) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0093750 k( 32) = ( 0.1250000 0.2165064 0.1468454), wk = 0.0187500 k( 33) = ( 0.1250000 0.2165064 0.2936908), wk = 0.0187500 k( 34) = ( 0.1250000 0.2165064 0.4405362), wk = 0.0187500 k( 35) = ( 0.1250000 0.2165064 0.5873815), wk = 0.0187500 k( 36) = ( 0.1250000 0.2165064 -0.7342269), wk = 0.0093750 k( 37) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0187500 k( 38) = ( 0.1250000 0.3608439 0.1468454), wk = 0.0375000 k( 39) = ( 0.1250000 0.3608439 0.2936908), wk = 0.0375000 k( 40) = ( 0.1250000 0.3608439 0.4405362), wk = 0.0375000 k( 41) = ( 0.1250000 0.3608439 0.5873815), wk = 0.0375000 k( 42) = ( 0.1250000 0.3608439 -0.7342269), wk = 0.0187500 k( 43) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0187500 k( 44) = ( 0.1250000 0.5051815 0.1468454), wk = 0.0375000 k( 45) = ( 0.1250000 0.5051815 0.2936908), wk = 0.0375000 k( 46) = ( 0.1250000 0.5051815 0.4405362), wk = 0.0375000 k( 47) = ( 0.1250000 0.5051815 0.5873815), wk = 0.0375000 k( 48) = ( 0.1250000 0.5051815 -0.7342269), wk = 0.0187500 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0093750 k( 50) = ( 0.2500000 0.4330127 0.1468454), wk = 0.0187500 k( 51) = ( 0.2500000 0.4330127 0.2936908), wk = 0.0187500 k( 52) = ( 0.2500000 0.4330127 0.4405362), wk = 0.0187500 k( 53) = ( 0.2500000 0.4330127 0.5873815), wk = 0.0187500 k( 54) = ( 0.2500000 0.4330127 -0.7342269), wk = 0.0093750 k( 55) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0093750 k( 56) = ( 0.2500000 0.5773503 0.1468454), wk = 0.0187500 k( 57) = ( 0.2500000 0.5773503 0.2936908), wk = 0.0187500 k( 58) = ( 0.2500000 0.5773503 0.4405362), wk = 0.0187500 k( 59) = ( 0.2500000 0.5773503 0.5873815), wk = 0.0187500 k( 60) = ( 0.2500000 0.5773503 -0.7342269), wk = 0.0093750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0093750 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0093750 k( 13) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0187500 k( 15) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 16) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0187500 k( 17) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0093750 k( 19) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0093750 k( 20) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0187500 k( 21) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 22) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0187500 k( 23) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 24) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0093750 k( 25) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046875 k( 26) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0093750 k( 27) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0093750 k( 28) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0093750 k( 29) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0093750 k( 30) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046875 k( 31) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0093750 k( 32) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0187500 k( 33) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0187500 k( 34) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0187500 k( 35) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0187500 k( 36) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0093750 k( 37) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0187500 k( 38) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0375000 k( 39) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 40) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0375000 k( 41) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 42) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0187500 k( 43) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0187500 k( 44) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0375000 k( 45) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 46) = ( 0.1250000 0.3750000 0.3000000), wk = 0.0375000 k( 47) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 48) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0187500 k( 49) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0093750 k( 50) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0187500 k( 51) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0187500 k( 52) = ( 0.2500000 0.2500000 0.3000000), wk = 0.0187500 k( 53) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0187500 k( 54) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0093750 k( 55) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0093750 k( 56) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0187500 k( 57) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0187500 k( 58) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0187500 k( 59) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0187500 k( 60) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0093750 Dense grid: 16267 G-vectors FFT dimensions: ( 40, 40, 25) Smooth grid: 7705 G-vectors FFT dimensions: ( 30, 30, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 64, 18) NL pseudopotentials 0.02 Mb ( 32, 34) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 452) G-vector shells 0.00 Mb ( 219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 64, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99240, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.8 total cpu time spent up to now is 4.4 secs total energy = -70.09368734 Ry Harris-Foulkes estimate = -70.09553935 Ry estimated scf accuracy < 0.00555808 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 1.4 total cpu time spent up to now is 5.2 secs total energy = -70.09421072 Ry Harris-Foulkes estimate = -70.09415045 Ry estimated scf accuracy < 0.00015328 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 4.8 total cpu time spent up to now is 6.6 secs total energy = -70.09422967 Ry Harris-Foulkes estimate = -70.09422536 Ry estimated scf accuracy < 0.00000767 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 1.8 total cpu time spent up to now is 7.4 secs total energy = -70.09423026 Ry Harris-Foulkes estimate = -70.09423023 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.8 total cpu time spent up to now is 8.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 963 PWs) bands (ev): -27.5018 -27.5018 -9.5931 -9.5931 -8.7136 -8.7136 -6.8606 -6.8606 5.4337 5.4337 9.6990 9.6990 11.0947 11.0947 11.1372 11.1372 16.4449 16.4449 occupation numbers 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 0.1468 ( 952 PWs) bands (ev): -27.4189 -27.4189 -9.5616 -9.5616 -8.6445 -8.6445 -7.4163 -7.4163 5.6900 5.6900 10.6048 10.6048 11.2695 11.2695 11.3129 11.3129 16.9108 16.9109 occupation numbers 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 0.2937 ( 958 PWs) bands (ev): -27.1929 -27.1929 -9.6398 -9.6398 -8.5203 -8.5203 -8.4579 -8.4579 6.3832 6.3832 11.7768 11.7768 11.8228 11.8228 12.7790 12.7790 14.4466 14.4466 occupation numbers 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 0.4405 ( 994 PWs) bands (ev): -26.8928 -26.8928 -10.5509 -10.5509 -8.8271 -8.8271 -8.2146 -8.2146 7.4537 7.4537 12.4642 12.4642 12.5032 12.5032 12.5654 12.5654 12.5981 12.5981 occupation numbers 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 0.5874 ( 964 PWs) bands (ev): -26.6300 -26.6300 -11.5261 -11.5261 -8.7135 -8.7135 -8.0060 -8.0060 8.8682 8.8682 11.1884 11.1884 11.2251 11.2251 12.8646 12.8646 13.3803 13.3818 occupation numbers 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 0.0000-0.7342 ( 982 PWs) bands (ev): -26.5241 -26.5241 -11.8962 -11.8962 -8.6517 -8.6517 -7.9233 -7.9233 10.1388 10.1388 10.7472 10.7472 10.7759 10.7759 11.4092 11.4092 13.7930 13.7930 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 k = 0.0000 0.1443-0.0000 ( 957 PWs) bands (ev): -27.4958 -27.4958 -9.6342 -9.6342 -8.7614 -8.7614 -6.8603 -6.8603 5.7742 5.7742 9.7361 9.7361 10.6101 10.6101 11.4256 11.4256 17.4513 17.4513 occupation numbers 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 0.1468 ( 963 PWs) bands (ev): -27.4130 -27.4130 -9.6002 -9.6002 -8.6914 -8.6914 -7.4156 -7.4156 6.0217 6.0217 10.6443 10.6443 10.7897 10.7897 11.5945 11.5945 16.6943 16.6951 occupation numbers 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 0.2937 ( 962 PWs) bands (ev): -27.1872 -27.1872 -9.6617 -9.6617 -8.5411 -8.5411 -8.4916 -8.4916 6.6821 6.6821 11.2937 11.2937 12.0714 12.0714 12.8151 12.8151 14.3293 14.3294 occupation numbers 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 0.4405 ( 967 PWs) bands (ev): -26.8874 -26.8874 -10.5457 -10.5457 -8.8594 -8.8594 -8.2537 -8.2537 7.6766 7.6766 11.8003 11.8003 12.2484 12.2484 12.4888 12.4888 13.0321 13.0321 occupation numbers 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 0.5874 ( 971 PWs) bands (ev): -26.6250 -26.6250 -11.5167 -11.5167 -8.7450 -8.7450 -8.0415 -8.0415 8.8845 8.8845 10.8425 10.8425 11.0857 11.0857 13.0940 13.0940 13.7118 13.7399 occupation numbers 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 0.1443-0.7342 ( 976 PWs) bands (ev): -26.5192 -26.5192 -11.8860 -11.8860 -8.6821 -8.6821 -7.9572 -7.9572 9.6238 9.6238 10.4828 10.4828 10.6499 10.6499 12.7588 12.7588 13.5472 13.5473 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 k = 0.0000 0.2887-0.0000 ( 953 PWs) bands (ev): -27.4812 -27.4812 -9.7385 -9.7385 -8.8663 -8.8663 -6.8585 -6.8585 6.6572 6.6572 9.7584 9.7584 9.8849 9.8849 12.3207 12.3207 18.2158 18.2159 occupation numbers 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 0.1468 ( 961 PWs) bands (ev): -27.3987 -27.3987 -9.6982 -9.6982 -8.7951 -8.7951 -7.4130 -7.4130 6.8809 6.8809 9.9751 9.9751 10.7534 10.7534 12.4658 12.4658 16.1869 16.1870 occupation numbers 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 0.2937 ( 964 PWs) bands (ev): -27.1734 -27.1734 -9.7199 -9.7199 -8.6367 -8.6367 -8.5172 -8.5172 7.4443 7.4443 10.4089 10.4089 12.7838 12.7838 12.9701 12.9701 14.1168 14.1168 occupation numbers 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 0.4405 ( 959 PWs) bands (ev): -26.8744 -26.8744 -10.5338 -10.5338 -8.9417 -8.9417 -8.3392 -8.3392 8.1652 8.1652 10.7936 10.7936 12.0046 12.0046 12.5813 12.5813 13.9234 13.9234 occupation numbers 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 0.5874 ( 963 PWs) bands (ev): -26.6127 -26.6127 -11.4940 -11.4940 -8.8247 -8.8247 -8.1205 -8.1205 8.5763 8.5763 10.8244 10.8244 10.9203 10.9203 12.8374 12.8374 14.5556 14.5557 occupation numbers 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 0.2887-0.7342 ( 956 PWs) bands (ev): -26.5073 -26.5073 -11.8613 -11.8613 -8.7587 -8.7587 -8.0332 -8.0332 8.5549 8.5549 10.3990 10.3990 11.2963 11.2963 13.2281 13.2281 14.2044 14.2045 occupation numbers 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 ( 954 PWs) bands (ev): -27.4666 -27.4666 -9.8488 -9.8488 -8.9579 -8.9579 -6.8558 -6.8558 7.5486 7.5486 9.5296 9.5296 9.9280 9.9280 13.6819 13.6819 16.7036 16.7037 occupation numbers 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 0.1468 ( 955 PWs) bands (ev): -27.3842 -27.3842 -9.8022 -9.8022 -8.8865 -8.8865 -7.4090 -7.4090 7.7616 7.7616 9.6283 9.6283 10.8421 10.8421 13.7742 13.7742 15.8281 15.8281 occupation numbers 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 0.2937 ( 965 PWs) bands (ev): -27.1596 -27.1596 -9.7858 -9.7858 -8.7340 -8.7340 -8.5269 -8.5269 8.2702 8.2702 9.7356 9.7356 13.2333 13.2333 13.4408 13.4408 14.3282 14.3282 occupation numbers 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 0.4405 ( 961 PWs) bands (ev): -26.8614 -26.8614 -10.5231 -10.5231 -9.0292 -9.0292 -8.4132 -8.4132 8.5691 8.5691 9.9702 9.9702 11.8142 11.8142 13.5549 13.5549 15.1080 15.1080 occupation numbers 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 0.5874 ( 968 PWs) bands (ev): -26.6005 -26.6005 -11.4713 -11.4713 -8.9088 -8.9088 -8.1909 -8.1909 8.1435 8.1435 10.6017 10.6017 10.9118 10.9118 13.7971 13.7971 15.6465 15.6465 occupation numbers 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 0.4330-0.7342 ( 968 PWs) bands (ev): -26.4954 -26.4954 -11.8366 -11.8366 -8.8392 -8.8392 -8.1014 -8.1014 7.8825 7.8825 10.1742 10.1742 11.6320 11.6320 14.0699 14.0699 14.7657 14.7658 occupation numbers 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 ( 956 PWs) bands (ev): -27.4606 -27.4606 -9.8959 -9.8959 -8.9925 -8.9925 -6.8544 -6.8544 7.7947 7.7947 9.8326 9.8326 9.8825 9.8825 14.8078 14.8078 15.7232 15.7232 occupation numbers 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 0.1468 ( 964 PWs) bands (ev): -27.3783 -27.3783 -9.8467 -9.8467 -8.9212 -8.9212 -7.4070 -7.4070 8.0211 8.0211 9.7772 9.7772 10.8506 10.8506 14.9397 14.9397 15.6095 15.6095 occupation numbers 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 0.2937 ( 960 PWs) bands (ev): -27.1538 -27.1538 -9.8153 -9.8153 -8.7715 -8.7715 -8.5298 -8.5298 8.6424 8.6424 9.4696 9.4696 13.3231 13.3231 13.5743 13.5743 15.2369 15.2369 occupation numbers 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 0.4405 ( 956 PWs) bands (ev): -26.8560 -26.8560 -10.5191 -10.5191 -9.0665 -9.0665 -8.4410 -8.4410 8.7439 8.7439 9.6110 9.6110 11.7418 11.7418 14.7389 14.7389 15.8350 15.8350 occupation numbers 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 0.5874 ( 966 PWs) bands (ev): -26.5954 -26.5954 -11.4619 -11.4619 -8.9447 -8.9447 -8.2177 -8.2177 7.9709 7.9709 10.5159 10.5159 10.8105 10.8105 15.0039 15.0040 15.6972 15.6972 occupation numbers 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 = 0.0000-0.5774-0.7342 ( 964 PWs) bands (ev): -26.4905 -26.4905 -11.8263 -11.8263 -8.8736 -8.8736 -8.1276 -8.1276 7.6534 7.6534 10.0871 10.0871 11.5827 11.5827 14.7735 14.7735 15.2713 15.2713 occupation numbers 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 ( 953 PWs) bands (ev): -27.4855 -27.4855 -9.7061 -9.7061 -8.8385 -8.8385 -6.8592 -6.8592 6.4001 6.4001 9.7991 9.7991 9.9783 9.9783 12.0469 12.0469 18.3472 18.3472 occupation numbers 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 0.1468 ( 954 PWs) bands (ev): -27.4029 -27.4029 -9.6678 -9.6678 -8.7673 -8.7673 -7.4140 -7.4140 6.6301 6.6301 10.1548 10.1548 10.7180 10.7180 12.1910 12.1910 16.3421 16.3421 occupation numbers 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 0.2937 ( 961 PWs) bands (ev): -27.1775 -27.1775 -9.7015 -9.7015 -8.6034 -8.6034 -8.5173 -8.5173 7.2212 7.2212 10.6563 10.6563 12.4382 12.4382 12.9874 12.9874 14.2598 14.2598 occupation numbers 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 0.4405 ( 961 PWs) bands (ev): -26.8782 -26.8782 -10.5372 -10.5372 -8.9159 -8.9159 -8.3168 -8.3168 8.0342 8.0342 11.2458 11.2458 11.7183 11.7183 12.5720 12.5720 13.6964 13.6964 occupation numbers 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 0.5874 ( 965 PWs) bands (ev): -26.6163 -26.6163 -11.5007 -11.5007 -8.8000 -8.8000 -8.0993 -8.0993 8.7146 8.7146 10.7526 10.7526 10.9904 10.9904 12.7232 12.7232 14.3476 14.3476 occupation numbers 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 0.2165-0.7342 ( 966 PWs) bands (ev): -26.5108 -26.5108 -11.8686 -11.8686 -8.7351 -8.7351 -8.0127 -8.0127 8.8441 8.8441 10.3688 10.3688 11.1099 11.1099 13.1565 13.1565 14.0084 14.0084 occupation numbers 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 ( 950 PWs) bands (ev): -27.4709 -27.4709 -9.8094 -9.8094 -8.9405 -8.9405 -6.8570 -6.8570 7.4058 7.4058 9.4117 9.4117 9.8884 9.8884 13.2109 13.2109 17.0505 17.0505 occupation numbers 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 0.1468 ( 947 PWs) bands (ev): -27.3885 -27.3885 -9.7653 -9.7653 -8.8681 -8.8681 -7.4107 -7.4107 7.6068 7.6068 9.5678 9.5678 10.8172 10.8172 13.2614 13.2615 15.9160 15.9160 occupation numbers 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 0.2937 ( 956 PWs) bands (ev): -27.1636 -27.1636 -9.7626 -9.7626 -8.6998 -8.6998 -8.5358 -8.5358 8.0672 8.0672 9.9658 9.9658 12.8168 12.8168 13.3285 13.3285 14.0994 14.0994 occupation numbers 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 0.4405 ( 962 PWs) bands (ev): -26.8652 -26.8652 -10.5260 -10.5260 -8.9967 -8.9967 -8.4004 -8.4004 8.4701 8.4701 10.3776 10.3776 11.8180 11.8180 12.6638 12.6638 14.9602 14.9603 occupation numbers 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 0.5874 ( 969 PWs) bands (ev): -26.6041 -26.6041 -11.4780 -11.4780 -8.8790 -8.8790 -8.1768 -8.1768 8.3548 8.3548 10.2556 10.2556 11.4948 11.4948 12.7625 12.7625 15.5462 15.5462 occupation numbers 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 0.3608-0.7342 ( 966 PWs) bands (ev): -26.4989 -26.4989 -11.8438 -11.8438 -8.8111 -8.8111 -8.0872 -8.0872 8.1708 8.1708 9.9491 9.9491 11.9060 11.9060 13.0833 13.0833 15.2684 15.2684 occupation numbers 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 ( 953 PWs) bands (ev): -27.4606 -27.4606 -9.8835 -9.8835 -9.0080 -9.0080 -6.8549 -6.8549 8.0410 8.0410 9.5353 9.5353 9.9148 9.9148 14.5804 14.5804 15.3097 15.3097 occupation numbers 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 0.1468 ( 959 PWs) bands (ev): -27.3783 -27.3783 -9.8354 -9.8354 -8.9350 -8.9350 -7.4079 -7.4079 8.2476 8.2476 9.5760 9.5760 10.8593 10.8593 14.4294 14.4294 15.3964 15.3965 occupation numbers 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 0.2937 ( 960 PWs) bands (ev): -27.1538 -27.1538 -9.8090 -9.8090 -8.7655 -8.7655 -8.5451 -8.5451 8.7513 8.7513 9.5265 9.5265 13.2673 13.2673 13.4669 13.4669 14.2155 14.2155 occupation numbers 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 0.4405 ( 959 PWs) bands (ev): -26.8560 -26.8560 -10.5188 -10.5188 -9.0544 -9.0544 -8.4557 -8.4557 8.7657 8.7657 9.7479 9.7479 11.8136 11.8136 13.6749 13.6749 16.1662 16.1662 occupation numbers 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 0.5874 ( 964 PWs) bands (ev): -26.5954 -26.5954 -11.4619 -11.4619 -8.9356 -8.9356 -8.2287 -8.2287 8.1106 8.1106 9.9268 9.9268 11.4523 11.4523 13.9472 13.9472 16.3134 16.3134 occupation numbers 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 0.5052-0.7342 ( 964 PWs) bands (ev): -26.4905 -26.4905 -11.8263 -11.8263 -8.8655 -8.8655 -8.1374 -8.1374 7.8117 7.8117 9.6724 9.6724 11.9118 11.9118 14.2087 14.2087 15.6132 15.6132 occupation numbers 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 ( 959 PWs) bands (ev): -27.4606 -27.4606 -9.8706 -9.8706 -9.0240 -9.0240 -6.8554 -6.8554 8.4604 8.4604 9.0889 9.0889 9.9186 9.9186 14.2995 14.2995 15.2425 15.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.9068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1468 ( 951 PWs) bands (ev): -27.3783 -27.3783 -9.8238 -9.8238 -8.9492 -8.9492 -7.4087 -7.4087 8.6120 8.6120 9.2349 9.2349 10.8661 10.8661 14.0267 14.0267 15.3898 15.3898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2937 ( 962 PWs) bands (ev): -27.1538 -27.1538 -9.8025 -9.8025 -8.7585 -8.7585 -8.5613 -8.5613 8.8583 8.8583 9.6093 9.6093 13.0210 13.0210 13.4051 13.4051 13.8691 13.8691 occupation numbers 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 0.4405 ( 962 PWs) bands (ev): -26.8560 -26.8560 -10.5184 -10.5184 -9.0417 -9.0417 -8.4711 -8.4711 8.7944 8.7944 9.8702 9.8702 12.3539 12.3539 12.4780 12.4780 16.2596 16.2596 occupation numbers 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 0.5874 ( 962 PWs) bands (ev): -26.5954 -26.5954 -11.4619 -11.4619 -8.9262 -8.9262 -8.2400 -8.2400 8.3062 8.3062 9.5064 9.5064 12.4553 12.4553 12.6148 12.6148 16.9079 16.9079 occupation numbers 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 0.4330-0.7342 ( 968 PWs) bands (ev): -26.4905 -26.4905 -11.8263 -11.8263 -8.8572 -8.8572 -8.1474 -8.1474 8.0411 8.0411 9.2298 9.2298 12.7393 12.7393 12.9677 12.9677 16.9588 16.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 952 PWs) bands (ev): -27.4563 -27.4563 -9.8931 -9.8931 -9.0612 -9.0612 -6.8548 -6.8548 8.7970 8.7970 9.3557 9.3557 9.8691 9.8691 13.7271 13.7272 15.8666 15.8666 occupation numbers 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 0.1468 ( 957 PWs) bands (ev): -27.3740 -27.3740 -9.8455 -9.8455 -8.9852 -8.9852 -7.4078 -7.4078 8.9484 8.9484 9.4091 9.4091 10.8542 10.8542 13.8726 13.8726 15.2621 15.2621 occupation numbers 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 0.2937 ( 965 PWs) bands (ev): -27.1498 -27.1498 -9.8181 -9.8181 -8.7839 -8.7839 -8.5718 -8.5718 9.2875 9.2875 9.4402 9.4402 13.3784 13.3784 13.5000 13.5001 13.9059 13.9059 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 k = 0.2500 0.5774 0.4405 ( 966 PWs) bands (ev): -26.8522 -26.8522 -10.5154 -10.5154 -9.0574 -9.0574 -8.5031 -8.5031 9.0385 9.0385 9.4966 9.4966 12.3356 12.3356 13.2040 13.2040 15.4559 15.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.5874 ( 955 PWs) bands (ev): -26.5918 -26.5918 -11.4553 -11.4553 -8.9438 -8.9438 -8.2681 -8.2681 8.3906 8.3906 9.1125 9.1125 12.3752 12.3752 13.3878 13.3878 16.4824 16.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6321 0.6321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.7342 ( 954 PWs) bands (ev): -26.4870 -26.4870 -11.8191 -11.8191 -8.8745 -8.8745 -8.1740 -8.1740 8.0938 8.0938 8.8461 8.8461 12.6664 12.6664 13.6212 13.6212 17.2092 17.2093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1199 ev ! total energy = -70.09423027 Ry Harris-Foulkes estimate = -70.09423027 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.76704500 Ry hartree contribution = 11.69638829 Ry xc contribution = -18.48643245 Ry ewald contribution = -45.53710984 Ry smearing contrib. (-TS) = -0.00003127 Ry convergence has been achieved in 5 iterations Writing output data file Sr.save init_run : 0.33s CPU 0.38s WALL ( 1 calls) electrons : 6.79s CPU 7.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.25s CPU 0.27s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.81s CPU 6.09s WALL ( 6 calls) sum_band : 0.89s CPU 0.93s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.10s CPU 0.09s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 780 calls) cegterg : 5.68s CPU 5.87s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.35s WALL ( 360 calls) addusdens : 0.04s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 2.93s CPU 2.92s WALL ( 1656 calls) s_psi : 0.06s CPU 0.08s WALL ( 1656 calls) g_psi : 0.00s CPU 0.01s WALL ( 1236 calls) cdiaghg : 2.54s CPU 2.65s WALL ( 1536 calls) cegterg:over : 0.10s CPU 0.13s WALL ( 1236 calls) cegterg:upda : 0.07s CPU 0.11s WALL ( 1236 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 374 calls) cdiaghg:chol : 0.15s CPU 0.15s WALL ( 1536 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1536 calls) cdiaghg:para : 0.23s CPU 0.20s WALL ( 3072 calls) Called by h_psi: h_psi:vloc : 2.75s CPU 2.71s WALL ( 1656 calls) h_psi:vnl : 0.18s CPU 0.21s WALL ( 1656 calls) add_vuspsi : 0.08s CPU 0.10s WALL ( 1656 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 2016 calls) fft : 0.01s CPU 0.02s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 2.98s CPU 3.02s WALL ( 85172 calls) interpolate : 0.00s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 1.46s CPU 1.62s WALL ( 85400 calls) PWSCF : 8.65s CPU 11.33s WALL This run was terminated on: 21:16:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=