Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:25 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 17 17 5 576 576 89 Max 19 19 6 580 580 97 Sum 637 637 187 20811 20811 3369 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 529.0450 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 7.180959 celldm(2)= 1.000000 celldm(3)= 1.649737 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 1.649737 ) 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 0.606157 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Si 4.00 28.08550 Si( 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 ) ( -0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( -0.8248684 ) 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 ) ( -0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( -0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( 0.8248684 ) 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 ) ( -0.8248684 ) 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 ) ( -0.8248684 ) 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 0.1515393), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3030786), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1515393), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3030786), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1515393), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3030786), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1515393), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3030786), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1515393), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3030786), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1515393), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3030786), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1515393), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3030786), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1515393), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3030786), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1515393), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3030786), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1515393), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3030786), 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: 20811 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 166, 24) NL pseudopotentials 0.17 Mb ( 83, 136) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 577) G-vector shells 0.00 Mb ( 297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 166, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.10 Mb ( 136, 2, 24) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99779, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 1.5 total cpu time spent up to now is 3.7 secs total energy = -45.66816366 Ry Harris-Foulkes estimate = -45.69703754 Ry estimated scf accuracy < 0.11434322 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.6 secs total energy = -45.67287767 Ry Harris-Foulkes estimate = -45.67317002 Ry estimated scf accuracy < 0.00456480 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 4.7 total cpu time spent up to now is 6.0 secs total energy = -45.67345049 Ry Harris-Foulkes estimate = -45.67347072 Ry estimated scf accuracy < 0.00010715 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 3.2 total cpu time spent up to now is 7.3 secs total energy = -45.67347087 Ry Harris-Foulkes estimate = -45.67347218 Ry estimated scf accuracy < 0.00000391 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.3 total cpu time spent up to now is 8.4 secs total energy = -45.67347192 Ry Harris-Foulkes estimate = -45.67347190 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.5 total cpu time spent up to now is 9.5 secs total energy = -45.67347194 Ry Harris-Foulkes estimate = -45.67347194 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-11, avg # of iterations = 2.1 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -5.6964 -5.6964 -3.3334 -3.3334 -0.6657 -0.6657 5.1095 5.1095 5.1409 5.1409 6.3309 6.3309 6.6807 6.6807 6.7135 6.7135 7.7744 7.7744 8.6587 8.6587 8.6803 8.6803 9.1053 9.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1515 ( 2611 PWs) bands (ev): -5.4898 -5.4898 -3.9815 -3.9815 0.3688 0.3688 4.7410 4.7410 5.2694 5.2694 5.3010 5.3010 6.3255 6.3255 6.3588 6.3588 7.9799 7.9799 8.9779 8.9779 8.9987 8.9987 9.2851 9.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3031 ( 2606 PWs) bands (ev): -4.8869 -4.8869 -4.8869 -4.8869 2.4047 2.4047 2.4047 2.4047 5.7187 5.7187 5.7187 5.7187 5.7509 5.7509 5.7509 5.7509 8.5602 8.5602 8.5602 8.5602 9.6554 9.6554 9.6554 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2633 PWs) bands (ev): -5.5112 -5.5112 -3.1445 -3.1445 -0.5667 -0.5667 3.8305 3.8305 4.7690 4.7690 5.4954 5.4954 6.0496 6.0496 6.3755 6.3755 8.1550 8.1550 9.1995 9.1995 9.2867 9.2867 9.3994 9.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1515 ( 2617 PWs) bands (ev): -5.3050 -5.3050 -3.7975 -3.7975 0.4529 0.4529 4.0250 4.0250 4.4291 4.4291 4.9331 4.9331 5.5236 5.5236 6.0179 6.0179 8.2582 8.2582 9.4017 9.4017 9.5666 9.5666 9.6823 9.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3031 ( 2608 PWs) bands (ev): -4.7031 -4.7031 -4.7031 -4.7031 2.4010 2.4010 2.4010 2.4010 4.6141 4.6141 4.6141 4.6141 5.3951 5.3951 5.3951 5.3951 8.8987 8.8987 8.8987 8.8987 10.0620 10.0621 10.0623 10.0625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2615 PWs) bands (ev): -4.9673 -4.9673 -2.5873 -2.5873 -0.4509 -0.4509 2.1506 2.1506 3.5218 3.5218 4.1568 4.1568 5.2493 5.2493 5.8026 5.8026 7.7022 7.7022 9.7380 9.7380 9.8356 9.8356 9.8663 9.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1515 ( 2617 PWs) bands (ev): -4.7629 -4.7629 -3.2610 -3.2610 0.4237 0.4237 2.5042 2.5042 2.8581 2.8581 4.3253 4.3253 5.1497 5.1497 5.4399 5.4399 7.5864 7.5864 9.1280 9.1280 9.1652 9.1652 10.4594 10.4594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3031 ( 2618 PWs) bands (ev): -4.1657 -4.1657 -4.1657 -4.1657 1.7244 1.7244 1.7244 1.7244 3.7125 3.7125 3.7125 3.7125 4.8002 4.8002 4.8002 4.8002 8.2104 8.2104 8.2104 8.2104 10.2608 10.2608 10.2608 10.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2611 PWs) bands (ev): -4.1279 -4.1279 -1.7163 -1.7163 -1.0834 -1.0834 1.6489 1.6489 1.6986 1.6986 3.7093 3.7093 4.2183 4.2183 5.3755 5.3755 7.2431 7.2431 9.2586 9.2586 9.7955 9.7955 9.8578 9.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1515 ( 2604 PWs) bands (ev): -3.9291 -3.9291 -2.4693 -2.4693 -0.5281 -0.5281 1.1079 1.1079 2.3893 2.3893 3.8799 3.8799 4.6960 4.6960 5.0089 5.0089 7.3052 7.3052 8.1961 8.1961 8.9377 8.9377 10.6003 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3031 ( 2600 PWs) bands (ev): -3.3499 -3.3499 -3.3499 -3.3499 0.2148 0.2148 0.2148 0.2148 3.9604 3.9604 3.9604 3.9604 4.3610 4.3610 4.3610 4.3610 7.7177 7.7177 7.7177 7.7177 8.9675 8.9675 8.9675 8.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2602 PWs) bands (ev): -3.4587 -3.4587 -1.8733 -1.8733 -0.9979 -0.9979 0.6518 0.6518 1.9026 1.9026 3.5509 3.5509 3.6060 3.6060 5.2239 5.2239 7.0492 7.0492 9.0774 9.0774 9.6691 9.6691 9.7793 9.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1515 ( 2612 PWs) bands (ev): -3.2712 -3.2712 -2.0834 -2.0834 -1.1074 -1.1074 0.1154 0.1154 2.7238 2.7238 3.7226 3.7226 4.2659 4.2659 4.8557 4.8557 7.2625 7.2625 7.8749 7.8749 9.0961 9.0961 10.1865 10.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3031 ( 2600 PWs) bands (ev): -2.7431 -2.7431 -2.7431 -2.7431 -0.6802 -0.6802 -0.6802 -0.6802 4.1868 4.1868 4.1868 4.1868 4.2087 4.2087 4.2087 4.2087 7.6143 7.6143 7.6143 7.6143 8.3180 8.3180 8.3180 8.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2633 PWs) bands (ev): -5.1459 -5.1459 -2.7708 -2.7708 -0.4449 -0.4449 2.6731 2.6731 3.9290 3.9290 4.1704 4.1704 5.6079 5.6079 5.6736 5.6736 8.7890 8.7890 8.9574 8.9574 9.6352 9.6353 10.3139 10.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1515 ( 2612 PWs) bands (ev): -4.9409 -4.9409 -3.4364 -3.4364 0.5059 0.5059 2.9534 2.9534 3.4070 3.4070 4.1397 4.1397 5.2758 5.2758 5.2956 5.2956 8.5725 8.5725 9.0958 9.0958 9.8599 9.8599 10.3847 10.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3031 ( 2616 PWs) bands (ev): -4.3418 -4.3418 -4.3418 -4.3418 2.0856 2.0856 2.0870 2.0870 3.8884 3.8884 3.8889 3.8889 4.6240 4.6240 4.6276 4.6276 9.3924 9.3924 9.4009 9.4009 9.6992 9.6992 9.7087 9.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2604 PWs) bands (ev): -4.4439 -4.4439 -2.0469 -2.0469 -0.6740 -0.6740 1.8013 1.8013 2.4875 2.4875 3.0998 3.0998 4.7526 4.7526 4.9065 4.9065 8.4466 8.4466 9.1580 9.1580 10.3019 10.3019 10.5213 10.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1515 ( 2612 PWs) bands (ev): -4.2423 -4.2423 -2.7557 -2.7557 -0.0136 -0.0136 1.8494 1.8494 2.3976 2.3976 3.3166 3.3166 4.4828 4.4828 5.0411 5.0411 8.2056 8.2056 9.1064 9.1064 9.6849 9.6849 10.1219 10.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3031 ( 2602 PWs) bands (ev): -3.6535 -3.6535 -3.6534 -3.6534 0.8896 0.8896 0.8917 0.8917 3.6841 3.6841 3.6853 3.6853 4.0518 4.0518 4.0580 4.0580 8.7525 8.7525 8.7538 8.7538 9.8002 9.8002 9.8034 9.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2601 PWs) bands (ev): -3.5519 -3.5519 -1.6270 -1.6270 -1.1058 -1.1058 0.9817 0.9817 1.8677 1.8677 2.8386 2.8386 3.7907 3.7907 4.5129 4.5129 8.2542 8.2542 8.5675 8.5675 10.2659 10.2659 10.8670 10.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1515 ( 2604 PWs) bands (ev): -3.3615 -3.3615 -2.0600 -2.0600 -0.9581 -0.9581 0.4230 0.4230 2.5158 2.5158 3.1860 3.1860 4.0515 4.0515 4.4650 4.4650 8.2325 8.2325 8.5853 8.5853 9.6599 9.6599 9.9078 9.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3031 ( 2598 PWs) bands (ev): -2.8181 -2.8181 -2.8176 -2.8176 -0.4066 -0.4066 -0.4043 -0.4043 3.3121 3.3121 3.3128 3.3128 4.3771 4.3771 4.3828 4.3828 8.1706 8.1706 8.1733 8.1733 9.1525 9.1525 9.1534 9.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2610 PWs) bands (ev): -3.6298 -3.6298 -1.3687 -1.3687 -1.1939 -1.1939 1.3686 1.3686 1.9402 1.9402 2.1540 2.1540 3.8582 3.8582 3.9881 3.9881 7.9796 7.9796 10.5066 10.5066 10.9565 10.9565 11.0846 11.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1515 ( 2604 PWs) bands (ev): -3.4375 -3.4375 -2.0701 -2.0701 -0.7306 -0.7306 0.7790 0.7790 2.1504 2.1504 2.9085 2.9085 3.4268 3.4268 4.5875 4.5875 8.7723 8.7723 8.8150 8.8150 10.6862 10.6862 10.7890 10.7890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3031 ( 2600 PWs) bands (ev): -2.8835 -2.8835 -2.8829 -2.8829 -0.0845 -0.0845 -0.0805 -0.0805 2.6831 2.6831 2.6865 2.6865 4.3730 4.3730 4.3782 4.3782 8.5277 8.5277 8.5279 8.5279 10.7721 10.7721 10.7826 10.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2590 PWs) bands (ev): -2.8963 -2.8963 -2.0971 -2.0971 -0.3991 -0.3991 0.4691 0.4691 1.5288 1.5288 2.6848 2.6848 3.3357 3.3357 3.4840 3.4840 7.6077 7.6077 10.5891 10.5891 11.7915 11.7915 11.8522 11.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1515 ( 2589 PWs) bands (ev): -2.7288 -2.7288 -2.0620 -2.0620 -0.7514 -0.7514 -0.0488 -0.0488 1.7420 1.7420 3.0340 3.0340 3.4487 3.4487 4.0748 4.0748 8.4001 8.4001 9.3796 9.3796 9.9933 9.9933 10.7533 10.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3031 ( 2604 PWs) bands (ev): -2.3098 -2.3098 -2.3078 -2.3078 -0.7385 -0.7385 -0.7327 -0.7327 2.2870 2.2870 2.2910 2.2910 4.6037 4.6037 4.6099 4.6099 8.2545 8.2545 8.2564 8.2564 10.4566 10.4566 10.4672 10.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8745 ev ! total energy = -45.67347194 Ry Harris-Foulkes estimate = -45.67347194 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 10.57841483 Ry hartree contribution = 2.20686850 Ry xc contribution = -24.67176638 Ry ewald contribution = -33.78698890 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Si.save init_run : 0.45s CPU 0.51s WALL ( 1 calls) electrons : 8.83s CPU 9.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.35s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.77s CPU 6.98s WALL ( 8 calls) sum_band : 1.74s CPU 1.77s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.33s CPU 0.33s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 510 calls) cegterg : 6.02s CPU 6.16s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.95s WALL ( 240 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 3.72s CPU 3.88s WALL ( 888 calls) s_psi : 0.33s CPU 0.33s WALL ( 888 calls) g_psi : 0.00s CPU 0.01s WALL ( 618 calls) cdiaghg : 1.82s CPU 1.78s WALL ( 828 calls) cegterg:over : 0.12s CPU 0.14s WALL ( 618 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 618 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 241 calls) cdiaghg:chol : 0.09s CPU 0.10s WALL ( 828 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 828 calls) cdiaghg:para : 0.13s CPU 0.13s WALL ( 1656 calls) Called by h_psi: h_psi:vloc : 3.02s CPU 3.13s WALL ( 888 calls) h_psi:vnl : 0.70s CPU 0.75s WALL ( 888 calls) add_vuspsi : 0.38s CPU 0.41s WALL ( 888 calls) General routines calbec : 0.40s CPU 0.44s WALL ( 1128 calls) fft : 0.01s CPU 0.02s WALL ( 154 calls) fftw : 3.40s CPU 3.51s WALL ( 74244 calls) Parallel routines fft_scatter : 1.82s CPU 1.81s WALL ( 74398 calls) PWSCF : 10.62s CPU 11.96s WALL This run was terminated on: 21:14:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=