Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 1 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 32 20 5 1502 710 109 Max 33 21 6 1515 726 116 Sum 1177 721 211 54273 25829 4079 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 754.7512 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 8.088027 celldm(2)= 1.000000 celldm(3)= 1.647196 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 1.647196 ) 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 0.607092 ) 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 (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 ) ( -0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( -0.8235981 ) 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 ) ( -0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( -0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( 0.8235981 ) 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 ) ( -0.8235981 ) 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 ) ( -0.8235981 ) 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 0.1517730), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3035461), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1517730), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3035461), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1517730), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3035461), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1517730), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3035461), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1517730), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3035461), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1517730), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3035461), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1517730), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3035461), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1517730), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3035461), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1517730), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3035461), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1517730), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3035461), 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: 54273 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 25829 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 200, 28) NL pseudopotentials 0.10 Mb ( 100, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1504) G-vector shells 0.01 Mb ( 707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 200, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.98480, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 14.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.42E-05, avg # of iterations = 7.8 total cpu time spent up to now is 5.9 secs total energy = -140.41177185 Ry Harris-Foulkes estimate = -140.41108735 Ry estimated scf accuracy < 0.00255521 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 1.1 total cpu time spent up to now is 6.9 secs total energy = -140.41199361 Ry Harris-Foulkes estimate = -140.41187566 Ry estimated scf accuracy < 0.00019838 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 3.4 total cpu time spent up to now is 8.2 secs total energy = -140.41201576 Ry Harris-Foulkes estimate = -140.41201433 Ry estimated scf accuracy < 0.00000496 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.8 total cpu time spent up to now is 9.4 secs total energy = -140.41201670 Ry Harris-Foulkes estimate = -140.41201678 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 10.8 secs total energy = -140.41201679 Ry Harris-Foulkes estimate = -140.41201680 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.3 total cpu time spent up to now is 12.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3225 PWs) bands (ev): -31.6062 -31.6062 -31.5939 -31.5939 -14.3673 -14.3673 -14.2968 -14.2968 -13.2618 -13.2618 -13.1616 -13.1616 -13.1358 -13.1358 -13.1285 -13.1285 1.3872 1.3872 3.8628 3.8628 5.0167 5.0167 7.2666 7.2667 7.2864 7.2865 7.3272 7.3273 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 0.7482 0.7482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 3213 PWs) bands (ev): -31.6044 -31.6044 -31.5957 -31.5957 -14.3565 -14.3565 -14.3067 -14.3067 -13.2434 -13.2434 -13.1578 -13.1578 -13.1491 -13.1491 -13.1396 -13.1396 1.6291 1.6291 3.2293 3.2293 5.5075 5.5075 6.9535 6.9535 7.2378 7.2378 7.2727 7.2728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3035 ( 3230 PWs) bands (ev): -31.6000 -31.6000 -31.6000 -31.6000 -14.3312 -14.3312 -14.3312 -14.3312 -13.1973 -13.1973 -13.1973 -13.1973 -13.1487 -13.1487 -13.1487 -13.1487 2.3025 2.3025 2.3025 2.3025 6.2542 6.2542 6.2543 6.2543 7.2919 7.3057 7.3222 7.3246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3214 PWs) bands (ev): -31.6045 -31.6045 -31.5930 -31.5930 -14.3708 -14.3708 -14.3062 -14.3062 -13.2613 -13.2613 -13.1748 -13.1748 -13.1528 -13.1528 -13.1337 -13.1337 1.6070 1.6070 4.0928 4.0928 5.0033 5.0033 6.7650 6.7650 7.3321 7.3322 7.5057 7.5071 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 0.8885 0.8885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1518 ( 3217 PWs) bands (ev): -31.6028 -31.6028 -31.5947 -31.5947 -14.3611 -14.3611 -14.3154 -14.3154 -13.2447 -13.2447 -13.1708 -13.1708 -13.1642 -13.1642 -13.1444 -13.1444 1.8432 1.8432 3.4262 3.4262 5.5052 5.5052 6.8205 6.8205 7.0061 7.0061 7.2555 7.2557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3035 ( 3202 PWs) bands (ev): -31.5987 -31.5987 -31.5987 -31.5987 -14.3380 -14.3380 -14.3380 -14.3380 -13.2040 -13.2040 -13.2040 -13.2040 -13.1588 -13.1588 -13.1588 -13.1588 2.5040 2.5040 2.5040 2.5040 6.2322 6.2322 6.2322 6.2322 7.0147 7.0148 7.0149 7.0149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3214 PWs) bands (ev): -31.6002 -31.6002 -31.5910 -31.5910 -14.3793 -14.3793 -14.3301 -14.3301 -13.2609 -13.2609 -13.2023 -13.2023 -13.1956 -13.1956 -13.1453 -13.1453 2.2273 2.2273 4.6773 4.6773 4.9982 4.9982 6.0167 6.0167 6.7632 6.7632 7.1443 7.1443 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 0.9202 0.9202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1518 ( 3224 PWs) bands (ev): -31.5988 -31.5988 -31.5923 -31.5923 -14.3721 -14.3721 -14.3373 -14.3373 -13.2514 -13.2514 -13.2063 -13.2063 -13.1931 -13.1931 -13.1536 -13.1536 2.4433 2.4433 3.9287 3.9287 5.4999 5.4999 6.1163 6.1163 6.7984 6.7984 6.8058 6.8058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3035 ( 3216 PWs) bands (ev): -31.5956 -31.5956 -31.5956 -31.5956 -14.3548 -14.3548 -14.3548 -14.3548 -13.2288 -13.2288 -13.2288 -13.2288 -13.1736 -13.1736 -13.1736 -13.1736 3.0535 3.0535 3.0535 3.0535 6.0295 6.0295 6.0295 6.0295 6.5865 6.5865 6.5865 6.5865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3234 PWs) bands (ev): -31.5954 -31.5954 -31.5894 -31.5894 -14.3866 -14.3866 -14.3567 -14.3567 -13.2658 -13.2658 -13.2397 -13.2397 -13.2175 -13.2175 -13.1593 -13.1593 3.1268 3.1268 5.0449 5.0449 5.0683 5.0683 5.3115 5.3115 6.5392 6.5392 6.6504 6.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2718 0.2718 0.0628 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1518 ( 3227 PWs) bands (ev): -31.5946 -31.5946 -31.5903 -31.5903 -14.3825 -14.3825 -14.3614 -14.3614 -13.2661 -13.2661 -13.2476 -13.2476 -13.2037 -13.2037 -13.1641 -13.1641 3.2962 3.2962 4.4419 4.4419 5.3960 5.3960 5.4422 5.4422 6.3909 6.3909 6.6703 6.6703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3035 ( 3240 PWs) bands (ev): -31.5924 -31.5924 -31.5924 -31.5924 -14.3723 -14.3723 -14.3723 -14.3723 -13.2601 -13.2601 -13.2601 -13.2601 -13.1802 -13.1802 -13.1802 -13.1802 3.7733 3.7733 3.7733 3.7733 5.5560 5.5560 5.5560 5.5560 6.4097 6.4097 6.4097 6.4097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3222 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3699 -14.3699 -13.2656 -13.2656 -13.2637 -13.2637 -13.2180 -13.2180 -13.1666 -13.1666 3.9090 3.9090 4.4741 4.4741 5.0964 5.0964 5.2680 5.2680 6.2881 6.2881 6.8483 6.8485 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 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1518 ( 3224 PWs) bands (ev): -31.5926 -31.5926 -31.5897 -31.5897 -14.3857 -14.3857 -14.3730 -14.3730 -13.2707 -13.2707 -13.2685 -13.2685 -13.2038 -13.2038 -13.1695 -13.1695 4.0001 4.0001 4.4119 4.4119 5.1303 5.1303 5.3114 5.3114 6.1672 6.1672 6.7129 6.7130 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3035 ( 3236 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3798 -14.3798 -14.3798 -14.3798 -13.2736 -13.2736 -13.2736 -13.2736 -13.1820 -13.1820 -13.1820 -13.1820 4.2209 4.2209 4.2209 4.2209 5.2388 5.2388 5.2388 5.2388 6.3267 6.3267 6.3267 6.3267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3218 PWs) bands (ev): -31.6015 -31.6015 -31.5915 -31.5915 -14.3768 -14.3768 -14.3228 -14.3228 -13.2602 -13.2602 -13.1961 -13.1961 -13.1815 -13.1815 -13.1429 -13.1429 2.0283 2.0283 4.5112 4.5112 4.9981 4.9981 6.2452 6.2452 6.8761 6.8761 7.3710 7.3713 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 0.9210 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1518 ( 3224 PWs) bands (ev): -31.6000 -31.6000 -31.5930 -31.5930 -14.3689 -14.3689 -14.3307 -14.3307 -13.2482 -13.2482 -13.1942 -13.1942 -13.1872 -13.1872 -13.1519 -13.1519 2.2520 2.2520 3.7811 3.7811 5.5092 5.5092 6.3338 6.3338 6.8982 6.8983 6.9074 6.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3035 ( 3212 PWs) bands (ev): -31.5965 -31.5965 -31.5965 -31.5965 -14.3499 -14.3499 -14.3496 -14.3496 -13.2230 -13.2230 -13.2162 -13.2162 -13.1747 -13.1747 -13.1683 -13.1683 2.8821 2.8821 2.8823 2.8823 6.1322 6.1322 6.1385 6.1385 6.6639 6.6639 6.6709 6.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3230 PWs) bands (ev): -31.5969 -31.5969 -31.5898 -31.5898 -14.3846 -14.3846 -14.3480 -14.3480 -13.2602 -13.2602 -13.2259 -13.2259 -13.2156 -13.2156 -13.1590 -13.1590 2.7990 2.7990 5.0371 5.0371 5.1069 5.1069 5.6002 5.6002 6.5076 6.5076 6.8017 6.8017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3989 0.3989 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1518 ( 3224 PWs) bands (ev): -31.5959 -31.5959 -31.5908 -31.5908 -14.3795 -14.3795 -14.3537 -14.3537 -13.2587 -13.2587 -13.2317 -13.2317 -13.2055 -13.2055 -13.1643 -13.1643 2.9922 2.9922 4.3290 4.3290 5.4840 5.4840 5.7166 5.7166 6.5840 6.5840 6.6543 6.6544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3035 ( 3214 PWs) bands (ev): -31.5934 -31.5934 -31.5934 -31.5934 -14.3672 -14.3672 -14.3664 -14.3664 -13.2537 -13.2537 -13.2415 -13.2415 -13.1879 -13.1879 -13.1766 -13.1766 3.5398 3.5398 3.5411 3.5411 5.7852 5.7852 5.7979 5.7979 6.4079 6.4079 6.4238 6.4238 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3229 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3688 -14.3688 -13.2642 -13.2642 -13.2547 -13.2547 -13.2231 -13.2231 -13.1736 -13.1736 3.7476 3.7476 4.8384 4.8384 5.1435 5.1435 5.2826 5.2826 6.3593 6.3593 6.7939 6.7939 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1518 ( 3221 PWs) bands (ev): -31.5926 -31.5926 -31.5897 -31.5897 -14.3856 -14.3856 -14.3721 -14.3721 -13.2710 -13.2710 -13.2593 -13.2593 -13.2088 -13.2088 -13.1753 -13.1753 3.8793 3.8793 4.6484 4.6484 5.2012 5.2012 5.3786 5.3786 6.1570 6.1570 6.6301 6.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3035 ( 3232 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3798 -14.3798 -14.3787 -14.3787 -13.2764 -13.2764 -13.2626 -13.2626 -13.1934 -13.1934 -13.1808 -13.1808 4.2315 4.2315 4.2362 4.2362 5.3570 5.3570 5.3714 5.3714 6.2109 6.2109 6.2275 6.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3250 PWs) bands (ev): -31.5932 -31.5932 -31.5891 -31.5891 -14.3879 -14.3879 -14.3678 -14.3678 -13.2571 -13.2571 -13.2508 -13.2508 -13.2271 -13.2271 -13.1823 -13.1823 3.6514 3.6514 5.1880 5.1880 5.2454 5.2454 5.2756 5.2756 6.5377 6.5377 6.6190 6.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1518 ( 3223 PWs) bands (ev): -31.5926 -31.5926 -31.5897 -31.5897 -14.3854 -14.3854 -14.3711 -14.3711 -13.2687 -13.2687 -13.2509 -13.2509 -13.2147 -13.2147 -13.1818 -13.1818 3.8079 3.8079 4.8402 4.8402 5.3445 5.3445 5.3919 5.3919 6.3397 6.3397 6.3550 6.3550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3035 ( 3230 PWs) bands (ev): -31.5911 -31.5911 -31.5911 -31.5911 -14.3795 -14.3795 -14.3779 -14.3779 -13.2755 -13.2755 -13.2530 -13.2530 -13.2036 -13.2036 -13.1828 -13.1828 4.2444 4.2444 4.2499 4.2499 5.5359 5.5359 5.5549 5.5549 6.0481 6.0481 6.0640 6.0640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3226 PWs) bands (ev): -31.5910 -31.5910 -31.5894 -31.5894 -14.3864 -14.3864 -14.3787 -14.3787 -13.2613 -13.2613 -13.2568 -13.2568 -13.2245 -13.2245 -13.1983 -13.1983 4.4565 4.4565 4.7382 4.7382 5.1559 5.1559 5.3339 5.3339 6.3039 6.3039 6.5071 6.5071 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1518 ( 3231 PWs) bands (ev): -31.5908 -31.5908 -31.5896 -31.5896 -14.3858 -14.3858 -14.3802 -14.3802 -13.2750 -13.2750 -13.2568 -13.2568 -13.2152 -13.2152 -13.1923 -13.1923 4.5885 4.5885 4.7876 4.7876 5.2673 5.2673 5.2981 5.2981 5.8847 5.8847 6.2247 6.2247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3035 ( 3226 PWs) bands (ev): -31.5902 -31.5902 -31.5902 -31.5902 -14.3845 -14.3845 -14.3826 -14.3826 -13.2842 -13.2842 -13.2576 -13.2576 -13.2103 -13.2103 -13.1858 -13.1858 4.8182 4.8182 4.8367 4.8367 5.2896 5.2896 5.3105 5.3105 5.7253 5.7253 5.7253 5.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0315 ev ! total energy = -140.41201679 Ry Harris-Foulkes estimate = -140.41201679 Ry estimated scf accuracy < 6.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -52.00113088 Ry hartree contribution = 28.00341356 Ry xc contribution = -36.48137077 Ry ewald contribution = -79.93277634 Ry smearing contrib. (-TS) = -0.00015237 Ry convergence has been achieved in 6 iterations Writing output data file Sr.save init_run : 0.48s CPU 0.54s WALL ( 1 calls) electrons : 10.16s CPU 10.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.39s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.44s CPU 8.75s WALL ( 7 calls) sum_band : 1.47s CPU 1.49s WALL ( 7 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 : 0.25s CPU 0.26s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 450 calls) cegterg : 8.00s CPU 8.24s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 210 calls) addusdens : 0.14s CPU 0.15s WALL ( 7 calls) Called by *egterg: h_psi : 4.86s CPU 5.06s WALL ( 1059 calls) s_psi : 0.16s CPU 0.18s WALL ( 1059 calls) g_psi : 0.01s CPU 0.01s WALL ( 819 calls) cdiaghg : 2.64s CPU 2.74s WALL ( 999 calls) cegterg:over : 0.18s CPU 0.20s WALL ( 819 calls) cegterg:upda : 0.19s CPU 0.16s WALL ( 819 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 223 calls) cdiaghg:chol : 0.15s CPU 0.15s WALL ( 999 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 999 calls) cdiaghg:para : 0.22s CPU 0.18s WALL ( 1998 calls) Called by h_psi: h_psi:vloc : 4.43s CPU 4.61s WALL ( 1059 calls) h_psi:vnl : 0.42s CPU 0.43s WALL ( 1059 calls) add_vuspsi : 0.21s CPU 0.24s WALL ( 1059 calls) General routines calbec : 0.26s CPU 0.25s WALL ( 1269 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 4.92s CPU 5.07s WALL ( 79828 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 1.96s CPU 2.03s WALL ( 80095 calls) PWSCF : 12.26s CPU 13.54s WALL This run was terminated on: 21:15:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=