Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 20 6 1039 371 63 Max 42 21 7 1043 383 65 Sum 1483 745 235 37461 13539 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.3012 a.u. unit-cell volume = 275.2128 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.301205 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 As 5.00 74.92160 As( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 37461 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 13539 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 24) NL pseudopotentials 0.04 Mb ( 56, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1041) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 112, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 15.99721, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 21.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5.3 secs total energy = -118.51435003 Ry Harris-Foulkes estimate = -118.56304120 Ry estimated scf accuracy < 0.07508786 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 4.3 total cpu time spent up to now is 7.7 secs total energy = -118.51587483 Ry Harris-Foulkes estimate = -118.57778391 Ry estimated scf accuracy < 0.13631034 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 3.9 total cpu time spent up to now is 9.5 secs total energy = -118.54689263 Ry Harris-Foulkes estimate = -118.54781311 Ry estimated scf accuracy < 0.00279382 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 4.0 total cpu time spent up to now is 11.7 secs total energy = -118.54746435 Ry Harris-Foulkes estimate = -118.54750521 Ry estimated scf accuracy < 0.00010574 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-07, avg # of iterations = 4.8 total cpu time spent up to now is 14.0 secs total energy = -118.54761501 Ry Harris-Foulkes estimate = -118.54763729 Ry estimated scf accuracy < 0.00007512 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15.2 secs total energy = -118.54760736 Ry Harris-Foulkes estimate = -118.54761878 Ry estimated scf accuracy < 0.00002099 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 4.1 total cpu time spent up to now is 17.1 secs total energy = -118.54761739 Ry Harris-Foulkes estimate = -118.54761970 Ry estimated scf accuracy < 0.00000722 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 1.3 total cpu time spent up to now is 18.4 secs total energy = -118.54761722 Ry Harris-Foulkes estimate = -118.54761787 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 4.5 total cpu time spent up to now is 20.4 secs total energy = -118.54761786 Ry Harris-Foulkes estimate = -118.54761788 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.5 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -40.1477 -40.1477 -19.0824 -19.0824 -18.5740 -18.5740 -18.5740 -18.5740 -2.1949 -2.1949 10.1209 10.1210 10.4283 10.4283 10.4284 10.4294 10.4426 10.4429 10.4884 10.4884 10.4884 10.4884 10.8522 10.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1705 PWs) bands (ev): -40.1466 -40.1466 -19.0878 -19.0878 -18.5842 -18.5842 -18.5753 -18.5753 -2.0098 -2.0098 8.7230 8.7230 9.2205 9.2205 9.3352 9.3352 10.6629 10.6629 10.6693 10.6693 11.0508 11.0508 12.0391 12.0391 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1685 PWs) bands (ev): -40.1439 -40.1439 -19.1012 -19.1012 -18.6076 -18.6076 -18.5785 -18.5785 -1.5033 -1.5033 6.7987 6.7987 8.2525 8.2525 8.3715 8.3715 11.1158 11.1158 11.1207 11.1207 11.3565 11.3565 13.5314 13.5315 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 ( 1682 PWs) bands (ev): -40.1413 -40.1413 -19.1154 -19.1154 -18.6300 -18.6300 -18.5816 -18.5816 -0.8614 -0.8614 5.2357 5.2357 7.6526 7.6526 7.7705 7.7705 11.6764 11.6764 11.6812 11.6812 11.8656 11.8656 14.4717 14.4717 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 ( 1694 PWs) bands (ev): -40.1402 -40.1402 -19.1215 -19.1215 -18.6391 -18.6391 -18.5829 -18.5829 -0.5231 -0.5231 4.5856 4.5856 7.4493 7.4493 7.5667 7.5667 11.9624 11.9624 11.9659 11.9659 12.3986 12.3986 13.5595 13.5595 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 ( 1705 PWs) bands (ev): -40.1466 -40.1466 -19.0878 -19.0878 -18.5842 -18.5842 -18.5753 -18.5753 -2.0098 -2.0098 8.7230 8.7230 9.2205 9.2205 9.3352 9.3352 10.6629 10.6629 10.6693 10.6693 11.0508 11.0508 12.0391 12.0391 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1719 PWs) bands (ev): -40.1462 -40.1462 -19.0896 -19.0896 -18.5845 -18.5845 -18.5789 -18.5789 -1.9548 -1.9548 8.2916 8.2916 9.3298 9.3298 9.4703 9.4703 10.1520 10.1520 10.9417 10.9417 11.5383 11.5383 11.6422 11.6422 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 0.9967 0.9967 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1697 PWs) bands (ev): -40.1441 -40.1441 -19.0999 -19.0999 -18.6023 -18.6023 -18.5824 -18.5824 -1.5746 -1.5746 7.0709 7.0709 8.3965 8.3965 8.7197 8.7197 10.3830 10.3830 11.2093 11.2093 11.7897 11.7897 12.5196 12.5196 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 0.4082 ( 1689 PWs) bands (ev): -40.1415 -40.1415 -19.1134 -19.1134 -18.6243 -18.6243 -18.5863 -18.5863 -0.9989 -0.9989 5.7361 5.7361 7.5862 7.5862 8.0168 8.0168 10.9052 10.9052 11.7431 11.7431 12.0866 12.0866 13.4994 13.4994 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 ( 1703 PWs) bands (ev): -40.1399 -40.1399 -19.1221 -19.1221 -18.6373 -18.6373 -18.5888 -18.5888 -0.5486 -0.5486 4.8712 4.8712 7.2618 7.2618 7.6218 7.6218 11.5566 11.5566 12.0044 12.0044 12.3179 12.3179 13.8546 13.8546 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 ( 1696 PWs) bands (ev): -40.1402 -40.1402 -19.1202 -19.1202 -18.6346 -18.6346 -18.5881 -18.5881 -0.6461 -0.6461 5.0513 5.0513 7.3501 7.3501 7.5950 7.5950 11.6971 11.6971 11.7866 11.7866 12.2145 12.2145 13.7315 13.7315 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 ( 1687 PWs) bands (ev): -40.1423 -40.1423 -19.1090 -19.1090 -18.6178 -18.6178 -18.5843 -18.5843 -1.1852 -1.1852 6.1668 6.1668 7.8058 7.8058 7.9425 7.9425 11.1530 11.1530 11.4645 11.4645 11.9637 11.9637 12.9213 12.9213 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 0.1443-0.2041 ( 1699 PWs) bands (ev): -40.1450 -40.1450 -19.0957 -19.0957 -18.5968 -18.5968 -18.5792 -18.5792 -1.7238 -1.7238 7.6113 7.6113 8.5224 8.5224 8.6621 8.6621 10.7297 10.7297 11.1381 11.1381 11.7499 11.7499 11.8269 11.8269 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 0.2887-0.1021 ( 1685 PWs) bands (ev): -40.1439 -40.1439 -19.1012 -19.1012 -18.6076 -18.6076 -18.5785 -18.5785 -1.5033 -1.5033 6.7987 6.7987 8.2525 8.2525 8.3715 8.3715 11.1158 11.1158 11.1207 11.1207 11.3565 11.3565 13.5314 13.5316 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 ( 1697 PWs) bands (ev): -40.1441 -40.1441 -19.0999 -19.0999 -18.6023 -18.6023 -18.5824 -18.5824 -1.5746 -1.5746 7.0709 7.0709 8.3965 8.3965 8.7197 8.7197 10.3830 10.3830 11.2093 11.2093 11.7897 11.7897 12.5196 12.5196 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 0.2041 ( 1700 PWs) bands (ev): -40.1427 -40.1427 -19.1061 -19.1061 -18.6080 -18.6080 -18.5904 -18.5904 -1.3758 -1.3758 6.5490 6.5490 8.7080 8.7080 8.8699 8.8699 9.5670 9.5670 11.1675 11.1675 12.3730 12.3730 12.4432 12.4432 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 0.3572 ( 1694 PWs) bands (ev): -40.1406 -40.1406 -19.1162 -19.1162 -18.6229 -18.6229 -18.5961 -18.5961 -0.9856 -0.9856 5.9565 5.9565 7.8459 7.8459 8.3838 8.3838 9.9743 9.9743 11.6116 11.6116 12.3861 12.3861 12.6512 12.6512 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 ( 1692 PWs) bands (ev): -40.1390 -40.1390 -19.1241 -19.1241 -18.6339 -18.6339 -18.6009 -18.6009 -0.5981 -0.5981 5.5314 5.5314 6.9527 6.9527 7.9068 7.9068 10.6835 10.6835 12.0917 12.0917 12.3418 12.3418 13.1037 13.1037 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 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1250 -19.1250 -18.6356 -18.6356 -18.6011 -18.6011 -0.4889 -0.4889 5.4040 5.4040 6.6715 6.6715 7.6484 7.6484 11.5067 11.5067 11.8637 11.8637 12.2179 12.2179 12.9860 12.9860 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 ( 1696 PWs) bands (ev): -40.1402 -40.1402 -19.1188 -19.1188 -18.6288 -18.6288 -18.5945 -18.5945 -0.7590 -0.7590 5.6617 5.6617 7.0430 7.0430 7.6641 7.6641 11.4445 11.4445 11.9650 11.9650 12.3207 12.3207 12.4786 12.4786 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 ( 1687 PWs) bands (ev): -40.1423 -40.1423 -19.1090 -19.1090 -18.6178 -18.6178 -18.5843 -18.5843 -1.1852 -1.1852 6.1668 6.1668 7.8058 7.8058 7.9425 7.9425 11.1530 11.1530 11.4645 11.4645 11.9637 11.9637 12.9213 12.9213 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 ( 1682 PWs) bands (ev): -40.1413 -40.1413 -19.1154 -19.1154 -18.6300 -18.6300 -18.5816 -18.5816 -0.8614 -0.8614 5.2357 5.2357 7.6526 7.6526 7.7705 7.7705 11.6764 11.6764 11.6812 11.6812 11.8656 11.8656 14.4717 14.4717 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 ( 1689 PWs) bands (ev): -40.1415 -40.1415 -19.1134 -19.1134 -18.6243 -18.6243 -18.5863 -18.5863 -0.9989 -0.9989 5.7361 5.7361 7.5862 7.5862 8.0168 8.0168 10.9052 10.9052 11.7431 11.7431 12.0866 12.0866 13.4994 13.4994 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 ( 1694 PWs) bands (ev): -40.1406 -40.1406 -19.1162 -19.1162 -18.6229 -18.6229 -18.5961 -18.5961 -0.9856 -0.9856 5.9565 5.9565 7.8459 7.8459 8.3838 8.3838 9.9743 9.9743 11.6116 11.6116 12.3861 12.3861 12.6512 12.6512 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 ( 1700 PWs) bands (ev): -40.1392 -40.1392 -19.1223 -19.1223 -18.6299 -18.6299 -18.6020 -18.6020 -0.8367 -0.8367 5.7970 5.7970 8.4484 8.4484 8.6305 8.6305 9.0739 9.0739 11.4072 11.4072 12.4626 12.4626 12.4942 12.4942 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 0.4330-0.7655 ( 1689 PWs) bands (ev): -40.1381 -40.1381 -19.1272 -19.1272 -18.6354 -18.6354 -18.6070 -18.6070 -0.6338 -0.6338 5.7782 5.7782 7.5138 7.5138 8.2895 8.2895 9.7262 9.7262 11.8870 11.8870 12.3671 12.3671 12.3889 12.3889 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 0.4330-0.6124 ( 1682 PWs) bands (ev): -40.1379 -40.1379 -19.1279 -19.1279 -18.6353 -18.6353 -18.6094 -18.6094 -0.4881 -0.4881 6.0451 6.0451 6.3290 6.3290 7.9053 7.9053 10.5637 10.5637 12.1150 12.1150 12.4640 12.4640 12.7015 12.7015 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 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1250 -19.1250 -18.6356 -18.6356 -18.6011 -18.6011 -0.4889 -0.4889 5.4040 5.4040 6.6715 6.6715 7.6484 7.6484 11.5067 11.5067 11.8637 11.8637 12.2179 12.2179 12.9860 12.9860 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 ( 1696 PWs) bands (ev): -40.1402 -40.1402 -19.1202 -19.1202 -18.6346 -18.6346 -18.5881 -18.5881 -0.6461 -0.6461 5.0513 5.0513 7.3501 7.3501 7.5950 7.5950 11.6971 11.6971 11.7866 11.7866 12.2145 12.2145 13.7315 13.7315 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 ( 1694 PWs) bands (ev): -40.1402 -40.1402 -19.1215 -19.1215 -18.6391 -18.6391 -18.5829 -18.5829 -0.5231 -0.5231 4.5856 4.5856 7.4493 7.4493 7.5667 7.5667 11.9624 11.9624 11.9659 11.9659 12.3986 12.3986 13.5595 13.5595 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 ( 1703 PWs) bands (ev): -40.1399 -40.1399 -19.1221 -19.1221 -18.6373 -18.6373 -18.5888 -18.5888 -0.5486 -0.5486 4.8712 4.8712 7.2618 7.2618 7.6218 7.6218 11.5566 11.5566 12.0044 12.0044 12.3179 12.3179 13.8546 13.8546 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 ( 1692 PWs) bands (ev): -40.1390 -40.1390 -19.1241 -19.1241 -18.6339 -18.6339 -18.6009 -18.6009 -0.5981 -0.5981 5.5314 5.5314 6.9527 6.9527 7.9068 7.9068 10.6835 10.6835 12.0917 12.0917 12.3418 12.3418 13.1037 13.1037 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 ( 1689 PWs) bands (ev): -40.1381 -40.1381 -19.1272 -19.1272 -18.6354 -18.6354 -18.6070 -18.6070 -0.6338 -0.6338 5.7782 5.7782 7.5138 7.5138 8.2895 8.2895 9.7262 9.7262 11.8870 11.8870 12.3671 12.3671 12.3889 12.3889 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 = 0.0000-0.5774-0.4082 ( 1692 PWs) bands (ev): -40.1377 -40.1377 -19.1288 -19.1288 -18.6384 -18.6384 -18.6068 -18.6068 -0.6453 -0.6453 5.7259 5.7259 8.3959 8.3959 8.5879 8.5879 8.8894 8.8894 11.5111 11.5111 12.3556 12.3556 12.3710 12.3710 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 0.2165-0.1531 ( 1697 PWs) bands (ev): -40.1441 -40.1441 -19.0999 -19.0999 -18.6023 -18.6023 -18.5824 -18.5824 -1.5746 -1.5746 7.0709 7.0709 8.3965 8.3965 8.7197 8.7197 10.3830 10.3830 11.2093 11.2093 11.7897 11.7897 12.5196 12.5196 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 ( 1699 PWs) bands (ev): -40.1450 -40.1450 -19.0957 -19.0957 -18.5968 -18.5968 -18.5792 -18.5792 -1.7238 -1.7238 7.6113 7.6113 8.5224 8.5224 8.6621 8.6621 10.7297 10.7297 11.1381 11.1381 11.7499 11.7499 11.8269 11.8269 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 0.3062 ( 1686 PWs) bands (ev): -40.1420 -40.1420 -19.1101 -19.1101 -18.6164 -18.6164 -18.5893 -18.5893 -1.1786 -1.1786 6.2697 6.2697 7.8731 7.8731 8.1030 8.1030 10.6104 10.6104 11.5674 11.5674 12.3089 12.3089 12.3936 12.3936 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 ( 1688 PWs) bands (ev): -40.1399 -40.1399 -19.1204 -19.1204 -18.6306 -18.6306 -18.5959 -18.5959 -0.7111 -0.7111 5.5441 5.5441 7.1613 7.1613 7.7065 7.7065 11.1112 11.1112 11.9629 11.9629 12.2699 12.2699 12.9025 12.9025 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 ( 1688 PWs) bands (ev): -40.1390 -40.1390 -19.1247 -19.1247 -18.6365 -18.6365 -18.5985 -18.5985 -0.4860 -0.4860 5.2100 5.2100 6.9109 6.9109 7.5697 7.5697 11.6451 11.6451 11.7266 11.7266 12.2568 12.2568 13.4813 13.4813 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 ( 1689 PWs) bands (ev): -40.1415 -40.1415 -19.1134 -19.1134 -18.6243 -18.6243 -18.5863 -18.5863 -0.9989 -0.9989 5.7361 5.7361 7.5862 7.5862 8.0168 8.0168 10.9052 10.9052 11.7431 11.7431 12.0866 12.0866 13.4994 13.4994 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 ( 1687 PWs) bands (ev): -40.1423 -40.1423 -19.1090 -19.1090 -18.6178 -18.6178 -18.5843 -18.5843 -1.1852 -1.1852 6.1668 6.1668 7.8058 7.8058 7.9425 7.9425 11.1530 11.1530 11.4645 11.4645 11.9637 11.9637 12.9213 12.9213 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 0.1021 ( 1686 PWs) bands (ev): -40.1420 -40.1420 -19.1101 -19.1101 -18.6164 -18.6164 -18.5893 -18.5893 -1.1786 -1.1786 6.2697 6.2697 7.8731 7.8731 8.1030 8.1030 10.6104 10.6104 11.5674 11.5674 12.3089 12.3089 12.3936 12.3936 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 ( 1694 PWs) bands (ev): -40.1406 -40.1406 -19.1162 -19.1162 -18.6229 -18.6229 -18.5961 -18.5961 -0.9856 -0.9856 5.9565 5.9565 7.8459 7.8459 8.3838 8.3838 9.9743 9.9743 11.6116 11.6116 12.3861 12.3861 12.6512 12.6512 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 ( 1693 PWs) bands (ev): -40.1390 -40.1390 -19.1235 -19.1235 -18.6309 -18.6309 -18.6037 -18.6037 -0.7025 -0.7025 5.7778 5.7778 7.4590 7.4590 7.8337 7.8337 10.3748 10.3748 11.8901 11.8901 12.3292 12.3292 12.4755 12.4755 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 0.3608-0.6634 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1274 -19.1274 -18.6339 -18.6339 -18.6097 -18.6097 -0.4901 -0.4901 5.8746 5.8746 6.6421 6.6421 7.5341 7.5341 11.0067 11.0067 12.0001 12.0001 12.3058 12.3058 12.6700 12.6700 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 ( 1691 PWs) bands (ev): -40.1385 -40.1385 -19.1260 -19.1260 -18.6336 -18.6336 -18.6068 -18.6068 -0.4918 -0.4918 5.7495 5.7495 6.5656 6.5656 7.4993 7.4993 11.6136 11.6136 11.6578 11.6578 12.3889 12.3889 12.4817 12.4817 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 ( 1688 PWs) bands (ev): -40.1399 -40.1399 -19.1204 -19.1204 -18.6306 -18.6306 -18.5959 -18.5959 -0.7111 -0.7111 5.5441 5.5441 7.1613 7.1613 7.7065 7.7065 11.1112 11.1112 11.9629 11.9629 12.2699 12.2699 12.9025 12.9025 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 ( 1703 PWs) bands (ev): -40.1399 -40.1399 -19.1221 -19.1221 -18.6373 -18.6373 -18.5888 -18.5888 -0.5486 -0.5486 4.8712 4.8712 7.2618 7.2618 7.6218 7.6218 11.5566 11.5566 12.0044 12.0044 12.3179 12.3179 13.8546 13.8546 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 ( 1696 PWs) bands (ev): -40.1402 -40.1402 -19.1202 -19.1202 -18.6346 -18.6346 -18.5881 -18.5881 -0.6461 -0.6461 5.0513 5.0513 7.3501 7.3501 7.5950 7.5950 11.6971 11.6971 11.7866 11.7866 12.2145 12.2145 13.7315 13.7315 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 ( 1688 PWs) bands (ev): -40.1399 -40.1399 -19.1204 -19.1204 -18.6306 -18.6306 -18.5959 -18.5959 -0.7111 -0.7111 5.5441 5.5441 7.1613 7.1613 7.7065 7.7065 11.1112 11.1112 11.9629 11.9629 12.2699 12.2699 12.9025 12.9025 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 ( 1693 PWs) bands (ev): -40.1390 -40.1390 -19.1235 -19.1235 -18.6309 -18.6309 -18.6037 -18.6037 -0.7025 -0.7025 5.7778 5.7778 7.4590 7.4590 7.8337 7.8337 10.3748 10.3748 11.8901 11.8901 12.3292 12.3292 12.4755 12.4755 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 ( 1689 PWs) bands (ev): -40.1381 -40.1381 -19.1272 -19.1272 -18.6354 -18.6354 -18.6070 -18.6070 -0.6338 -0.6338 5.7782 5.7782 7.5138 7.5138 8.2895 8.2895 9.7262 9.7262 11.8870 11.8870 12.3671 12.3671 12.3889 12.3889 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 ( 1694 PWs) bands (ev): -40.1377 -40.1377 -19.1287 -19.1287 -18.6355 -18.6355 -18.6107 -18.6107 -0.5491 -0.5491 5.8899 5.8899 7.3249 7.3249 7.6446 7.6446 10.3015 10.3015 11.9809 11.9809 12.2651 12.2651 12.3653 12.3653 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 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1274 -19.1274 -18.6339 -18.6339 -18.6097 -18.6097 -0.4901 -0.4901 5.8746 5.8746 6.6421 6.6421 7.5341 7.5341 11.0067 11.0067 12.0001 12.0001 12.3058 12.3059 12.6700 12.6701 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 ( 1688 PWs) bands (ev): -40.1390 -40.1390 -19.1247 -19.1247 -18.6365 -18.6365 -18.5985 -18.5985 -0.4860 -0.4860 5.2100 5.2100 6.9109 6.9109 7.5697 7.5697 11.6451 11.6451 11.7266 11.7266 12.2568 12.2568 13.4813 13.4813 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 ( 1692 PWs) bands (ev): -40.1390 -40.1390 -19.1241 -19.1241 -18.6339 -18.6339 -18.6009 -18.6009 -0.5981 -0.5981 5.5314 5.5314 6.9527 6.9527 7.9068 7.9068 10.6835 10.6835 12.0917 12.0917 12.3418 12.3418 13.1037 13.1037 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 ( 1688 PWs) bands (ev): -40.1399 -40.1399 -19.1204 -19.1204 -18.6306 -18.6306 -18.5959 -18.5959 -0.7111 -0.7111 5.5441 5.5441 7.1613 7.1613 7.7065 7.7065 11.1112 11.1112 11.9629 11.9629 12.2699 12.2699 12.9025 12.9025 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 ( 1696 PWs) bands (ev): -40.1402 -40.1402 -19.1188 -19.1188 -18.6288 -18.6288 -18.5945 -18.5945 -0.7590 -0.7590 5.6617 5.6617 7.0430 7.0430 7.6641 7.6641 11.4445 11.4445 11.9650 11.9650 12.3207 12.3207 12.4786 12.4786 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 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1274 -19.1274 -18.6339 -18.6339 -18.6097 -18.6097 -0.4901 -0.4901 5.8746 5.8746 6.6421 6.6421 7.5341 7.5341 11.0067 11.0067 12.0001 12.0001 12.3058 12.3058 12.6700 12.6701 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 ( 1708 PWs) bands (ev): -40.1377 -40.1377 -19.1287 -19.1287 -18.6312 -18.6312 -18.6162 -18.6162 -0.4470 -0.4470 6.3608 6.3608 6.4566 6.4566 7.0135 7.0135 11.6435 11.6435 11.6843 11.6843 12.2364 12.2364 12.3661 12.3661 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 ( 1696 PWs) bands (ev): -40.1388 -40.1388 -19.1250 -19.1250 -18.6356 -18.6356 -18.6011 -18.6011 -0.4889 -0.4889 5.4040 5.4040 6.6715 6.6715 7.6484 7.6484 11.5067 11.5067 11.8637 11.8637 12.2179 12.2179 12.9860 12.9860 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 ( 1688 PWs) bands (ev): -40.1390 -40.1390 -19.1247 -19.1247 -18.6365 -18.6365 -18.5985 -18.5985 -0.4860 -0.4860 5.2100 5.2100 6.9109 6.9109 7.5697 7.5697 11.6451 11.6451 11.7266 11.7266 12.2568 12.2568 13.4813 13.4813 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 ( 1691 PWs) bands (ev): -40.1385 -40.1385 -19.1260 -19.1260 -18.6336 -18.6336 -18.6068 -18.6068 -0.4918 -0.4918 5.7495 5.7495 6.5656 6.5656 7.4993 7.4993 11.6136 11.6136 11.6578 11.6578 12.3889 12.3889 12.4817 12.4817 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 ( 1694 PWs) bands (ev): -40.1381 -40.1381 -19.1274 -19.1274 -18.6339 -18.6339 -18.6097 -18.6097 -0.4901 -0.4901 5.8746 5.8746 6.6421 6.6421 7.5341 7.5341 11.0067 11.0067 12.0001 12.0001 12.3058 12.3058 12.6700 12.6700 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 ( 1682 PWs) bands (ev): -40.1379 -40.1379 -19.1279 -19.1279 -18.6353 -18.6353 -18.6094 -18.6094 -0.4881 -0.4881 6.0451 6.0451 6.3290 6.3290 7.9053 7.9053 10.5637 10.5637 12.1150 12.1150 12.4640 12.4640 12.7015 12.7015 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 9.4075 ev ! total energy = -118.54761788 Ry Harris-Foulkes estimate = -118.54761788 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.17220419 Ry hartree contribution = 23.17566084 Ry xc contribution = -29.11280499 Ry ewald contribution = -76.43826675 Ry smearing contrib. (-TS) = -0.00000278 Ry convergence has been achieved in 10 iterations Writing output data file ScAs.save init_run : 0.60s CPU 0.68s WALL ( 1 calls) electrons : 19.71s CPU 20.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.51s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.68s CPU 17.38s WALL ( 11 calls) sum_band : 2.73s CPU 2.80s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.25s CPU 0.25s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1495 calls) cegterg : 16.21s CPU 16.66s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.76s WALL ( 715 calls) addusdens : 0.16s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 8.57s CPU 8.95s WALL ( 3273 calls) s_psi : 0.30s CPU 0.27s WALL ( 3273 calls) g_psi : 0.02s CPU 0.02s WALL ( 2493 calls) cdiaghg : 6.64s CPU 6.67s WALL ( 3143 calls) cegterg:over : 0.36s CPU 0.38s WALL ( 2493 calls) cegterg:upda : 0.27s CPU 0.31s WALL ( 2493 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 715 calls) cdiaghg:chol : 0.38s CPU 0.36s WALL ( 3143 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 3143 calls) cdiaghg:para : 0.37s CPU 0.48s WALL ( 6286 calls) Called by h_psi: h_psi:vloc : 7.88s CPU 8.27s WALL ( 3273 calls) h_psi:vnl : 0.66s CPU 0.67s WALL ( 3273 calls) add_vuspsi : 0.32s CPU 0.34s WALL ( 3273 calls) General routines calbec : 0.43s CPU 0.41s WALL ( 3988 calls) fft : 0.08s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.77s CPU 9.07s WALL ( 216304 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.49s CPU 4.54s WALL ( 216727 calls) PWSCF : 22.44s CPU 24.58s WALL This run was terminated on: 13:21:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=