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 18 18 5 298 298 50 Max 19 19 6 300 300 53 Sum 649 649 199 10777 10777 1837 bravais-lattice index = 14 lattice parameter (alat) = 7.2558 a.u. unit-cell volume = 270.1071 (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)= 7.255773 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 10777 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 90, 24) NL pseudopotentials 0.09 Mb ( 45, 136) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 299) G-vector shells 0.00 Mb ( 131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 90, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.10 Mb ( 136, 2, 24) Arrays for rho mixing 0.12 Mb ( 1024, 8) 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 1.8 secs per-process dynamical memory: 12.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 4.8 secs total energy = -43.90613100 Ry Harris-Foulkes estimate = -44.25730607 Ry estimated scf accuracy < 0.54464181 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -44.04234899 Ry Harris-Foulkes estimate = -44.06769311 Ry estimated scf accuracy < 0.04320965 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.5 secs total energy = -44.05179811 Ry Harris-Foulkes estimate = -44.05167003 Ry estimated scf accuracy < 0.00045273 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.5 total cpu time spent up to now is 11.1 secs total energy = -44.05187058 Ry Harris-Foulkes estimate = -44.05187298 Ry estimated scf accuracy < 0.00000716 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 2.4 total cpu time spent up to now is 13.0 secs total energy = -44.05187245 Ry Harris-Foulkes estimate = -44.05187256 Ry estimated scf accuracy < 0.00000027 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -44.05187255 Ry Harris-Foulkes estimate = -44.05187258 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -3.6745 -3.6745 4.5451 4.5451 10.0049 10.0049 10.0049 10.0049 10.0132 10.0132 12.0207 12.0207 12.0208 12.0208 12.0208 12.0208 12.9896 12.9896 15.0930 15.0930 15.0930 15.0930 17.8982 17.8983 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1333 PWs) bands (ev): -3.4845 -3.4845 4.2090 4.2090 8.5540 8.5540 9.7855 9.7855 9.7869 9.7869 12.1636 12.1636 12.1725 12.1725 12.8000 12.8000 14.4298 14.4298 14.6967 14.6967 14.7020 14.7020 17.5818 17.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1339 PWs) bands (ev): -2.9372 -2.9372 3.2097 3.2097 7.0869 7.0869 9.4704 9.4704 9.4754 9.4754 11.7550 11.7550 11.7735 11.7735 13.6601 13.6601 15.2209 15.2209 15.2291 15.2291 16.1266 16.1266 18.2709 18.2709 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 0.4593 ( 1338 PWs) bands (ev): -2.1452 -2.1452 1.8763 1.8763 6.3533 6.3533 9.3270 9.3270 9.3393 9.3393 11.0481 11.0481 11.0720 11.0720 14.4371 14.4371 16.0367 16.0367 16.7044 16.7044 16.7082 16.7082 21.4442 21.4442 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 0.0000-0.6124 ( 1350 PWs) bands (ev): -1.6235 -1.6235 1.1232 1.1232 6.1435 6.1435 9.3139 9.3139 9.3310 9.3310 10.7349 10.7349 10.7628 10.7628 14.6604 14.6604 16.1084 16.1084 17.8357 17.8357 17.8372 17.8372 20.5875 20.5892 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 0.1443-0.0510 ( 1333 PWs) bands (ev): -3.4845 -3.4845 4.2090 4.2090 8.5540 8.5540 9.7855 9.7855 9.7869 9.7869 12.1636 12.1636 12.1725 12.1725 12.8000 12.8000 14.4298 14.4298 14.6967 14.6967 14.7020 14.7020 17.5818 17.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1323 PWs) bands (ev): -3.4204 -3.4204 4.1253 4.1253 9.0347 9.0347 9.0380 9.0380 9.1679 9.1679 11.7820 11.7820 13.2281 13.2281 13.2303 13.2303 14.0642 14.0642 14.3493 14.3493 15.3376 15.3376 18.3549 18.3551 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 k = 0.0000 0.1443 0.2552 ( 1336 PWs) bands (ev): -2.9884 -2.9884 3.4213 3.4213 7.3280 7.3280 8.5231 8.5231 9.7832 9.7832 10.8377 10.8377 13.4317 13.4317 13.4752 13.4752 14.7137 14.7137 15.7856 15.7856 16.3092 16.3092 18.4192 18.4192 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 k = 0.0000 0.1443 0.4082 ( 1327 PWs) bands (ev): -2.2566 -2.2566 2.2494 2.2494 6.1930 6.1930 8.3417 8.3417 9.7909 9.7909 10.4677 10.4677 12.6329 12.6329 13.9110 13.9110 15.6899 15.6899 17.1297 17.1297 17.2659 17.2659 20.4745 20.4745 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 0.1443-0.6634 ( 1333 PWs) bands (ev): -1.5344 -1.5344 1.2222 1.2222 5.6968 5.6968 8.5211 8.5211 9.1240 9.1240 10.9603 10.9603 11.8627 11.8627 14.6086 14.6086 16.0086 16.0086 17.8943 17.8943 18.2102 18.2102 20.7487 20.7487 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 0.1443-0.5103 ( 1326 PWs) bands (ev): -1.7317 -1.7317 1.4892 1.4892 5.6973 5.6973 8.7840 8.7840 9.0570 9.0570 11.3413 11.3413 11.5594 11.5594 14.5240 14.5240 16.2244 16.2244 16.5125 16.5125 18.9547 18.9547 20.1723 20.1723 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 0.1443-0.3572 ( 1338 PWs) bands (ev): -2.5290 -2.5290 2.6689 2.6689 6.2487 6.2487 8.7341 8.7341 9.9055 9.9055 11.0103 11.0103 12.3495 12.3495 13.6997 13.6997 14.9869 14.9869 16.3670 16.3670 17.6736 17.6736 19.3453 19.3453 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 0.4627 0.4627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1349 PWs) bands (ev): -3.1737 -3.1737 3.6972 3.6972 7.4704 7.4704 8.9314 8.9314 10.5027 10.5027 11.0438 11.0438 12.7123 12.7123 13.3718 13.3718 14.2874 14.2874 15.5447 15.5447 15.7125 15.7125 18.4331 18.4331 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 k = 0.0000 0.2887-0.1021 ( 1339 PWs) bands (ev): -2.9372 -2.9372 3.2097 3.2097 7.0869 7.0869 9.4704 9.4704 9.4754 9.4754 11.7550 11.7550 11.7735 11.7735 13.6601 13.6601 15.2209 15.2209 15.2291 15.2291 16.1266 16.1266 18.2709 18.2709 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 0.0510 ( 1336 PWs) bands (ev): -2.9884 -2.9884 3.4213 3.4213 7.3280 7.3280 8.5231 8.5231 9.7832 9.7832 10.8377 10.8377 13.4317 13.4317 13.4752 13.4752 14.7137 14.7137 15.7856 15.7856 16.3092 16.3092 18.4192 18.4192 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 k = 0.0000 0.2887 0.2041 ( 1331 PWs) bands (ev): -2.6750 -2.6750 3.0541 3.0541 7.8494 7.8494 7.8514 7.8514 8.0952 8.0952 10.0482 10.0482 14.7005 14.7005 14.9171 14.9171 14.9196 14.9196 16.0706 16.0706 16.9158 16.9158 19.8541 19.8541 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 0.9932 0.9932 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1325 PWs) bands (ev): -2.0359 -2.0359 2.2145 2.2145 6.3257 6.3257 7.5352 7.5352 8.6498 8.6498 9.6893 9.6893 14.3382 14.3382 14.5605 14.5605 16.4939 16.4939 17.3317 17.3317 18.3904 18.3904 20.6812 20.6812 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 0.2887-0.7144 ( 1328 PWs) bands (ev): -1.2452 -1.2452 1.2580 1.2580 5.2429 5.2429 7.6025 7.6025 8.3759 8.3759 10.9087 10.9087 13.6705 13.6705 13.9668 13.9668 17.4342 17.4342 18.0778 18.0778 19.1894 19.1894 20.8993 20.8993 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 0.2887-0.5613 ( 1328 PWs) bands (ev): -1.0907 -1.0907 1.0903 1.0903 4.8231 4.8231 8.0556 8.0556 8.3088 8.3088 12.1229 12.1229 12.8474 12.8474 13.6143 13.6143 16.7680 16.7680 17.7248 17.7248 19.6739 19.6739 20.9608 20.9608 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 0.2887-0.4082 ( 1320 PWs) bands (ev): -1.8259 -1.8259 1.9116 1.9116 5.1756 5.1756 8.4794 8.4794 8.8758 8.8758 11.9733 11.9733 12.8667 12.8667 13.0965 13.0965 15.4713 15.4713 18.0747 18.0747 19.0272 19.0272 20.2965 20.2965 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 0.2887-0.2552 ( 1338 PWs) bands (ev): -2.5290 -2.5290 2.6689 2.6689 6.2487 6.2487 8.7341 8.7341 9.9055 9.9055 11.0103 11.0103 12.3495 12.3495 13.6997 13.6997 14.9869 14.9869 16.3670 16.3670 17.6736 17.6736 19.3453 19.3453 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 0.4628 0.4628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1338 PWs) bands (ev): -2.1452 -2.1452 1.8763 1.8763 6.3533 6.3533 9.3270 9.3270 9.3393 9.3393 11.0481 11.0481 11.0720 11.0720 14.4371 14.4371 16.0367 16.0367 16.7044 16.7044 16.7081 16.7081 21.4442 21.4442 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 ( 1327 PWs) bands (ev): -2.2566 -2.2566 2.2494 2.2494 6.1930 6.1930 8.3417 8.3417 9.7909 9.7909 10.4677 10.4677 12.6329 12.6329 13.9110 13.9110 15.6899 15.6899 17.1297 17.1297 17.2659 17.2659 20.4745 20.4745 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 0.1531 ( 1325 PWs) bands (ev): -2.0359 -2.0359 2.2145 2.2145 6.3257 6.3257 7.5352 7.5352 8.6498 8.6498 9.6893 9.6893 14.3382 14.3382 14.5605 14.5605 16.4939 16.4939 17.3317 17.3317 18.3904 18.3904 20.6812 20.6812 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 0.3062 ( 1323 PWs) bands (ev): -1.4956 -1.4956 1.6013 1.6013 7.0841 7.0841 7.0850 7.0850 7.5090 7.5090 8.4175 8.4175 16.1016 16.1016 16.1032 16.1032 16.3455 16.3455 17.2886 17.2886 19.2253 19.2253 21.1165 21.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1327 PWs) bands (ev): -0.7265 -0.7265 0.7831 0.7831 5.7454 5.7454 7.0206 7.0206 7.7761 7.7761 9.1435 9.1435 15.3389 15.3389 15.5134 15.5134 17.8674 17.8674 18.3826 18.3826 19.6784 19.6784 20.1727 20.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1334 PWs) bands (ev): -0.4081 -0.4081 0.5042 0.5042 4.7952 4.7952 7.3491 7.3491 7.8919 7.8919 10.9580 10.9580 14.2296 14.2296 14.3286 14.3286 17.6051 17.6051 17.9452 17.9452 20.9846 20.9846 21.2082 21.2082 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 0.4330-0.4593 ( 1328 PWs) bands (ev): -1.0907 -1.0907 1.0903 1.0903 4.8231 4.8231 8.0556 8.0556 8.3088 8.3088 12.1229 12.1229 12.8474 12.8474 13.6143 13.6143 16.7680 16.7680 17.7248 17.7248 19.6739 19.6739 20.9608 20.9608 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 0.4330-0.3062 ( 1326 PWs) bands (ev): -1.7317 -1.7317 1.4892 1.4892 5.6973 5.6973 8.7840 8.7840 9.0570 9.0570 11.3413 11.3413 11.5594 11.5594 14.5240 14.5240 16.2244 16.2244 16.5125 16.5125 18.9547 18.9547 20.1723 20.1723 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 0.2041 ( 1350 PWs) bands (ev): -1.6235 -1.6235 1.1232 1.1232 6.1435 6.1435 9.3139 9.3139 9.3310 9.3310 10.7349 10.7349 10.7628 10.7628 14.6604 14.6604 16.1084 16.1084 17.8357 17.8357 17.8372 17.8372 20.5876 20.5923 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 0.3572 ( 1333 PWs) bands (ev): -1.5344 -1.5344 1.2222 1.2222 5.6969 5.6969 8.5211 8.5211 9.1240 9.1240 10.9603 10.9603 11.8627 11.8627 14.6086 14.6086 16.0086 16.0086 17.8943 17.8943 18.2102 18.2102 20.7487 20.7487 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 0.5103 ( 1328 PWs) bands (ev): -1.2452 -1.2452 1.2580 1.2580 5.2429 5.2429 7.6025 7.6025 8.3759 8.3759 10.9087 10.9087 13.6705 13.6705 13.9668 13.9668 17.4342 17.4342 18.0778 18.0778 19.1894 19.1894 20.8993 20.8993 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 0.6634 ( 1327 PWs) bands (ev): -0.7265 -0.7265 0.7831 0.7831 5.7454 5.7454 7.0206 7.0206 7.7761 7.7761 9.1435 9.1435 15.3389 15.3389 15.5134 15.5134 17.8674 17.8674 18.3826 18.3826 19.6784 19.6784 20.1727 20.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1338 PWs) bands (ev): -0.0016 -0.0016 -0.0016 -0.0016 6.8235 6.8235 6.8235 6.8235 7.5761 7.5761 7.5761 7.5761 16.5300 16.5300 16.5300 16.5300 18.2824 18.2824 18.2824 18.2824 18.9807 18.9807 18.9807 18.9807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1336 PWs) bands (ev): -2.9884 -2.9884 3.4213 3.4213 7.3280 7.3280 8.5231 8.5231 9.7833 9.7833 10.8377 10.8377 13.4317 13.4317 13.4752 13.4752 14.7137 14.7137 15.7856 15.7856 16.3092 16.3092 18.4192 18.4192 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 k = 0.1250 0.2165-0.0000 ( 1349 PWs) bands (ev): -3.1737 -3.1737 3.6972 3.6972 7.4704 7.4704 8.9314 8.9314 10.5027 10.5027 11.0438 11.0438 12.7123 12.7123 13.3718 13.3718 14.2874 14.2874 15.5447 15.5447 15.7125 15.7125 18.4331 18.4331 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 k = 0.1250 0.2165 0.3062 ( 1341 PWs) bands (ev): -2.4540 -2.4540 2.7012 2.7012 6.2838 6.2838 8.0216 8.0216 10.0654 10.0654 10.0934 10.0934 13.1435 13.1435 14.0676 14.0676 15.2033 15.2033 17.3857 17.3857 17.5255 17.5255 19.5022 19.5022 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 0.2165-0.7655 ( 1331 PWs) bands (ev): -1.6748 -1.6748 1.7010 1.7010 5.3834 5.3834 7.5812 7.5812 9.5884 9.5884 10.8650 10.8650 12.8512 12.8512 13.9348 13.9348 16.3098 16.3098 17.7718 17.7718 19.3984 19.3984 20.2492 20.2492 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 0.2165-0.6124 ( 1324 PWs) bands (ev): -1.1451 -1.1451 1.0569 1.0569 5.0955 5.0955 7.4012 7.4012 9.4265 9.4265 11.1797 11.1797 12.8911 12.8911 13.8065 13.8065 17.2335 17.2335 17.4721 17.4721 19.4970 19.4970 20.4801 20.4801 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 0.3608-0.2041 ( 1327 PWs) bands (ev): -2.2566 -2.2566 2.2494 2.2494 6.1930 6.1930 8.3417 8.3417 9.7910 9.7910 10.4677 10.4677 12.6329 12.6329 13.9110 13.9110 15.6899 15.6899 17.1297 17.1297 17.2659 17.2659 20.4745 20.4745 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 0.3608-0.0510 ( 1338 PWs) bands (ev): -2.5290 -2.5290 2.6689 2.6689 6.2487 6.2487 8.7341 8.7341 9.9055 9.9055 11.0103 11.0103 12.3495 12.3495 13.6997 13.6997 14.9869 14.9869 16.3670 16.3670 17.6736 17.6736 19.3453 19.3453 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 0.4627 0.4627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1341 PWs) bands (ev): -2.4540 -2.4540 2.7012 2.7012 6.2838 6.2838 8.0216 8.0216 10.0654 10.0654 10.0934 10.0934 13.1435 13.1435 14.0676 14.0676 15.2033 15.2033 17.3857 17.3857 17.5255 17.5255 19.5022 19.5022 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 0.2552 ( 1325 PWs) bands (ev): -2.0359 -2.0359 2.2145 2.2145 6.3257 6.3257 7.5352 7.5352 8.6498 8.6498 9.6893 9.6893 14.3382 14.3382 14.5605 14.5605 16.4939 16.4939 17.3317 17.3317 18.3904 18.3904 20.6812 20.6812 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 0.3608-0.8165 ( 1330 PWs) bands (ev): -1.3328 -1.3328 1.4463 1.4463 5.6878 5.6878 6.6588 6.6588 9.3967 9.3967 9.3991 9.3991 13.8446 13.8446 15.2192 15.2192 16.8340 16.8340 18.9998 18.9998 19.4854 19.4854 20.6528 20.6528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1326 PWs) bands (ev): -0.6143 -0.6143 0.7263 0.7263 4.9676 4.9676 6.3413 6.3413 9.3899 9.3899 10.8952 10.8952 13.3796 13.3796 14.1098 14.1098 17.6705 17.6705 18.8210 18.8210 20.6102 20.6102 20.8438 20.8438 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 0.3608-0.5103 ( 1336 PWs) bands (ev): -0.9103 -0.9103 1.0208 1.0208 4.7906 4.7906 6.7271 6.7271 9.5713 9.5713 11.5444 11.5444 12.9533 12.9533 13.6453 13.6453 16.9947 16.9947 18.5548 18.5548 20.6984 20.6984 21.1586 21.1586 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 0.3608-0.3572 ( 1331 PWs) bands (ev): -1.6748 -1.6748 1.7010 1.7010 5.3834 5.3834 7.5812 7.5812 9.5884 9.5884 10.8650 10.8650 12.8512 12.8512 13.9348 13.9348 16.3098 16.3098 17.7718 17.7718 19.3984 19.3984 20.2492 20.2492 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 = 0.1250-0.6495 0.1531 ( 1333 PWs) bands (ev): -1.5344 -1.5344 1.2222 1.2222 5.6969 5.6969 8.5211 8.5211 9.1240 9.1240 10.9603 10.9603 11.8627 11.8627 14.6086 14.6086 16.0086 16.0086 17.8943 17.8943 18.2102 18.2102 20.7487 20.7487 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 = 0.1250-0.6495 0.3062 ( 1326 PWs) bands (ev): -1.7317 -1.7317 1.4892 1.4892 5.6973 5.6973 8.7840 8.7840 9.0570 9.0570 11.3413 11.3413 11.5594 11.5594 14.5240 14.5240 16.2244 16.2244 16.5125 16.5125 18.9547 18.9547 20.1723 20.1723 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 = 0.1250-0.6495 0.4593 ( 1331 PWs) bands (ev): -1.6748 -1.6748 1.7010 1.7010 5.3834 5.3834 7.5812 7.5812 9.5884 9.5884 10.8650 10.8650 12.8512 12.8512 13.9348 13.9348 16.3097 16.3097 17.7718 17.7718 19.3984 19.3984 20.2492 20.2492 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 = 0.1250-0.6495 0.6124 ( 1330 PWs) bands (ev): -1.3328 -1.3328 1.4463 1.4463 5.6878 5.6878 6.6588 6.6588 9.3967 9.3967 9.3991 9.3991 13.8446 13.8446 15.2192 15.2192 16.8340 16.8340 18.9998 18.9998 19.4854 19.4854 20.6528 20.6528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1327 PWs) bands (ev): -0.7265 -0.7265 0.7831 0.7831 5.7454 5.7454 7.0206 7.0206 7.7761 7.7761 9.1435 9.1435 15.3389 15.3389 15.5134 15.5134 17.8674 17.8674 18.3826 18.3826 19.6784 19.6784 20.1727 20.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1318 PWs) bands (ev): 0.0403 0.0403 0.0437 0.0437 5.7864 5.7864 5.7958 5.7958 9.1525 9.1525 9.1532 9.1532 14.8774 14.8774 14.8911 14.8911 18.7242 18.7242 18.7262 18.7262 19.8320 19.8320 19.8422 19.8422 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 0.9996 0.9996 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1326 PWs) bands (ev): -0.6143 -0.6143 0.7263 0.7263 4.9676 4.9676 6.3413 6.3413 9.3899 9.3899 10.8952 10.8952 13.3796 13.3796 14.1098 14.1098 17.6705 17.6705 18.8210 18.8210 20.6102 20.6102 20.8438 20.8438 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 = 0.1250-0.6495 0.0000 ( 1324 PWs) bands (ev): -1.1451 -1.1451 1.0569 1.0569 5.0955 5.0955 7.4012 7.4012 9.4265 9.4265 11.1797 11.1797 12.8911 12.8911 13.8065 13.8065 17.2335 17.2335 17.4721 17.4721 19.4970 19.4970 20.4801 20.4801 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 = 0.2500-0.7217 0.1021 ( 1328 PWs) bands (ev): -1.2452 -1.2452 1.2580 1.2580 5.2429 5.2429 7.6025 7.6025 8.3759 8.3759 10.9087 10.9087 13.6705 13.6705 13.9668 13.9668 17.4343 17.4343 18.0778 18.0778 19.1894 19.1894 20.8993 20.8993 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 = 0.2500-0.7217 0.2552 ( 1331 PWs) bands (ev): -1.6748 -1.6748 1.7010 1.7010 5.3834 5.3834 7.5812 7.5812 9.5884 9.5884 10.8650 10.8650 12.8512 12.8512 13.9348 13.9348 16.3098 16.3098 17.7718 17.7718 19.3984 19.3984 20.2492 20.2492 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 = 0.2500-0.7217 0.4082 ( 1320 PWs) bands (ev): -1.8259 -1.8259 1.9116 1.9116 5.1756 5.1756 8.4794 8.4794 8.8758 8.8758 11.9732 11.9732 12.8667 12.8667 13.0965 13.0965 15.4713 15.4713 18.0747 18.0747 19.0272 19.0272 20.2965 20.2965 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 = 0.2500-0.7217-0.3572 ( 1326 PWs) bands (ev): -0.6143 -0.6143 0.7263 0.7263 4.9676 4.9676 6.3413 6.3413 9.3899 9.3899 10.8952 10.8952 13.3796 13.3796 14.1098 14.1098 17.6705 17.6705 18.8210 18.8210 20.6102 20.6102 20.8438 20.8438 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 = 0.2500-0.7217-0.2041 ( 1348 PWs) bands (ev): 0.0852 0.0852 0.0902 0.0902 5.2945 5.2945 5.3055 5.3055 10.5994 10.5994 10.6094 10.6094 13.2721 13.2721 13.2973 13.2973 18.8266 18.8266 18.8384 18.8384 20.7093 20.7093 20.7119 20.7119 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 0.0510 ( 1328 PWs) bands (ev): -1.0907 -1.0907 1.0903 1.0903 4.8231 4.8231 8.0556 8.0556 8.3088 8.3088 12.1229 12.1229 12.8474 12.8474 13.6142 13.6142 16.7680 16.7680 17.7248 17.7248 19.6739 19.6739 20.9608 20.9608 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 0.2041 ( 1324 PWs) bands (ev): -1.1451 -1.1451 1.0569 1.0569 5.0955 5.0955 7.4012 7.4012 9.4265 9.4265 11.1797 11.1797 12.8911 12.8911 13.8065 13.8065 17.2335 17.2335 17.4721 17.4721 19.4970 19.4970 20.4801 20.4801 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 0.5103 ( 1336 PWs) bands (ev): -0.9103 -0.9103 1.0208 1.0208 4.7906 4.7906 6.7271 6.7271 9.5713 9.5713 11.5444 11.5444 12.9533 12.9533 13.6453 13.6453 16.9947 16.9947 18.5548 18.5548 20.6984 20.6984 21.1586 21.1586 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 = 0.2500-0.5774-0.5613 ( 1326 PWs) bands (ev): -0.6143 -0.6143 0.7263 0.7263 4.9676 4.9676 6.3413 6.3413 9.3899 9.3899 10.8952 10.8952 13.3796 13.3796 14.1098 14.1098 17.6705 17.6705 18.8210 18.8210 20.6102 20.6102 20.8438 20.8438 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 = 0.2500-0.5774-0.4082 ( 1334 PWs) bands (ev): -0.4081 -0.4081 0.5042 0.5042 4.7952 4.7952 7.3491 7.3491 7.8919 7.8919 10.9580 10.9580 14.2296 14.2296 14.3286 14.3286 17.6051 17.6051 17.9452 17.9452 20.9846 20.9846 21.2082 21.2082 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 14.9849 ev ! total energy = -44.05187256 Ry Harris-Foulkes estimate = -44.05187256 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 19.60561652 Ry hartree contribution = 2.80600204 Ry xc contribution = -26.96757258 Ry ewald contribution = -39.49585118 Ry smearing contrib. (-TS) = -0.00006735 Ry convergence has been achieved in 7 iterations Writing output data file Si.save init_run : 0.76s CPU 0.83s WALL ( 1 calls) electrons : 14.56s CPU 15.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 11.47s CPU 11.90s WALL ( 7 calls) sum_band : 2.80s CPU 2.83s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.31s CPU 0.31s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 975 calls) cegterg : 10.77s CPU 11.02s WALL ( 455 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.80s WALL ( 455 calls) addusdens : 0.02s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 5.86s CPU 5.92s WALL ( 1888 calls) s_psi : 0.60s CPU 0.61s WALL ( 1888 calls) g_psi : 0.01s CPU 0.01s WALL ( 1368 calls) cdiaghg : 3.99s CPU 4.14s WALL ( 1823 calls) cegterg:over : 0.27s CPU 0.26s WALL ( 1368 calls) cegterg:upda : 0.20s CPU 0.19s WALL ( 1368 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 460 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 1823 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 1823 calls) cdiaghg:para : 0.30s CPU 0.29s WALL ( 3646 calls) Called by h_psi: h_psi:vloc : 4.51s CPU 4.52s WALL ( 1888 calls) h_psi:vnl : 1.34s CPU 1.39s WALL ( 1888 calls) add_vuspsi : 0.82s CPU 0.79s WALL ( 1888 calls) General routines calbec : 0.68s CPU 0.78s WALL ( 2343 calls) fft : 0.01s CPU 0.01s WALL ( 148 calls) fftw : 5.06s CPU 5.02s WALL ( 155460 calls) Parallel routines fft_scatter : 3.10s CPU 3.20s WALL ( 155608 calls) PWSCF : 16.99s CPU 20.09s WALL This run was terminated on: 21:14:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=