Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:21 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 38 19 5 952 333 56 Max 39 20 6 956 350 61 Sum 1393 703 211 34333 12387 2109 bravais-lattice index = 14 lattice parameter (alat) = 7.0981 a.u. unit-cell volume = 252.8778 (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)= 7.098097 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 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 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: 34333 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 24) NL pseudopotentials 0.05 Mb ( 49, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 955) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 98, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 15.99728, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 28.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 2.8 total cpu time spent up to now is 6.1 secs total energy = -112.09933781 Ry Harris-Foulkes estimate = -112.18099177 Ry estimated scf accuracy < 0.11808421 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 4.5 total cpu time spent up to now is 8.7 secs total energy = -112.10263756 Ry Harris-Foulkes estimate = -112.20607374 Ry estimated scf accuracy < 0.23561729 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 3.9 total cpu time spent up to now is 10.7 secs total energy = -112.15421976 Ry Harris-Foulkes estimate = -112.15544809 Ry estimated scf accuracy < 0.00358308 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 4.5 total cpu time spent up to now is 13.1 secs total energy = -112.15479975 Ry Harris-Foulkes estimate = -112.15492567 Ry estimated scf accuracy < 0.00032559 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 5.1 total cpu time spent up to now is 15.5 secs total energy = -112.15503607 Ry Harris-Foulkes estimate = -112.15508216 Ry estimated scf accuracy < 0.00014225 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16.9 secs total energy = -112.15502686 Ry Harris-Foulkes estimate = -112.15504443 Ry estimated scf accuracy < 0.00003509 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 4.7 total cpu time spent up to now is 19.0 secs total energy = -112.15504415 Ry Harris-Foulkes estimate = -112.15504654 Ry estimated scf accuracy < 0.00000785 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.4 total cpu time spent up to now is 20.4 secs total energy = -112.15504369 Ry Harris-Foulkes estimate = -112.15504467 Ry estimated scf accuracy < 0.00000205 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.5 total cpu time spent up to now is 22.6 secs total energy = -112.15504461 Ry Harris-Foulkes estimate = -112.15504471 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.2 total cpu time spent up to now is 24.0 secs total energy = -112.15504460 Ry Harris-Foulkes estimate = -112.15504464 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 4.2 total cpu time spent up to now is 26.1 secs total energy = -112.15504463 Ry Harris-Foulkes estimate = -112.15504464 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-11, avg # of iterations = 1.3 total cpu time spent up to now is 27.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -39.5762 -39.5762 -18.4978 -18.4978 -17.9889 -17.9889 -17.9889 -17.9889 -1.4280 -1.4280 10.4620 10.4620 10.5413 10.5413 10.5413 10.5413 10.8087 10.8087 10.8087 10.8091 10.8224 10.8225 11.1989 11.1989 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 ( 1528 PWs) bands (ev): -39.5746 -39.5746 -18.5055 -18.5055 -18.0028 -18.0028 -17.9912 -17.9912 -1.2233 -1.2233 9.0472 9.0472 9.4791 9.4791 9.5042 9.5042 11.0625 11.0625 11.0649 11.0649 11.4591 11.4591 12.3792 12.3812 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 0.3062 ( 1546 PWs) bands (ev): -39.5707 -39.5707 -18.5244 -18.5244 -18.0341 -18.0341 -17.9963 -17.9963 -0.6585 -0.6585 7.1669 7.1669 8.5220 8.5220 8.5442 8.5442 11.5908 11.5908 11.5938 11.5938 11.8641 11.8641 13.9407 13.9504 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 ( 1555 PWs) bands (ev): -39.5669 -39.5669 -18.5445 -18.5445 -18.0635 -18.0635 -18.0013 -18.0013 0.0770 0.0770 5.5805 5.5805 7.9236 7.9236 7.9444 7.9444 12.2680 12.2680 12.2704 12.2704 12.4505 12.4505 15.1252 15.1252 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 ( 1538 PWs) bands (ev): -39.5653 -39.5653 -18.5531 -18.5531 -18.0750 -18.0750 -18.0033 -18.0033 0.4835 0.4835 4.8867 4.8867 7.7208 7.7208 7.7413 7.7413 12.6302 12.6302 12.6307 12.6307 13.0968 13.0968 14.0781 14.0781 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 ( 1528 PWs) bands (ev): -39.5746 -39.5746 -18.5055 -18.5055 -18.0028 -18.0028 -17.9912 -17.9912 -1.2233 -1.2233 9.0472 9.0472 9.4791 9.4791 9.5042 9.5042 11.0625 11.0625 11.0649 11.0649 11.4591 11.4591 12.3797 12.3799 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 0.1021 ( 1531 PWs) bands (ev): -39.5741 -39.5741 -18.5078 -18.5078 -18.0035 -18.0035 -17.9956 -17.9956 -1.1626 -1.1626 8.5798 8.5798 9.6245 9.6245 9.6627 9.6627 10.5024 10.5024 11.3008 11.3008 11.9388 11.9388 11.9642 11.9642 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 0.8025 0.8025 0.1975 0.1975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1543 PWs) bands (ev): -39.5710 -39.5710 -18.5223 -18.5223 -18.0274 -18.0274 -18.0011 -18.0011 -0.7398 -0.7398 7.4068 7.4068 8.6521 8.6521 8.9518 8.9518 10.7499 10.7499 11.6478 11.6478 12.3315 12.3315 12.9370 12.9370 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 ( 1563 PWs) bands (ev): -39.5671 -39.5671 -18.5414 -18.5414 -18.0564 -18.0564 -18.0071 -18.0071 -0.0878 -0.0878 6.0880 6.0880 7.8280 7.8280 8.2477 8.2477 11.3494 11.3494 12.3177 12.3177 12.7256 12.7256 13.9686 13.9686 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 ( 1552 PWs) bands (ev): -39.5648 -39.5648 -18.5534 -18.5534 -18.0732 -18.0732 -18.0109 -18.0109 0.4426 0.4426 5.1839 5.1839 7.5113 7.5113 7.8445 7.8445 12.1153 12.1153 12.6723 12.6723 13.0019 13.0019 14.5479 14.5479 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 ( 1554 PWs) bands (ev): -39.5653 -39.5653 -18.5508 -18.5508 -18.0697 -18.0697 -18.0099 -18.0099 0.3262 0.3262 5.3753 5.3753 7.6126 7.6126 7.8052 7.8052 12.2986 12.2986 12.3758 12.3758 12.8836 12.8836 14.3680 14.3680 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 ( 1556 PWs) bands (ev): -39.5684 -39.5684 -18.5352 -18.5352 -18.0479 -18.0479 -18.0043 -18.0043 -0.2999 -0.2999 6.5281 6.5281 8.0875 8.0875 8.1310 8.1310 11.6508 11.6508 11.9542 11.9542 12.5519 12.5519 13.4120 13.4120 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 ( 1552 PWs) bands (ev): -39.5723 -39.5723 -18.5166 -18.5166 -18.0199 -18.0199 -17.9967 -17.9967 -0.9057 -0.9057 7.9615 7.9615 8.7594 8.7594 8.8881 8.8881 11.1580 11.1580 11.5699 11.5699 12.0820 12.0820 12.3598 12.3598 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 ( 1546 PWs) bands (ev): -39.5707 -39.5707 -18.5244 -18.5244 -18.0341 -18.0341 -17.9963 -17.9963 -0.6585 -0.6585 7.1669 7.1669 8.5220 8.5220 8.5442 8.5442 11.5908 11.5908 11.5938 11.5938 11.8641 11.8641 13.9411 13.9538 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 ( 1543 PWs) bands (ev): -39.5710 -39.5710 -18.5223 -18.5223 -18.0274 -18.0274 -18.0011 -18.0011 -0.7398 -0.7398 7.4068 7.4068 8.6521 8.6521 8.9518 8.9518 10.7499 10.7499 11.6478 11.6478 12.3315 12.3315 12.9370 12.9370 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 ( 1523 PWs) bands (ev): -39.5690 -39.5690 -18.5306 -18.5306 -18.0354 -18.0354 -18.0112 -18.0112 -0.5201 -0.5201 6.8673 6.8673 9.0354 9.0354 9.0792 9.0792 9.8607 9.8607 11.5589 11.5589 12.9479 12.9479 12.9717 12.9717 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 ( 1563 PWs) bands (ev): -39.5659 -39.5659 -18.5447 -18.5447 -18.0552 -18.0552 -18.0195 -18.0195 -0.0834 -0.0834 6.2896 6.2896 8.1230 8.1230 8.6452 8.6452 10.2934 10.2934 12.0806 12.0806 13.0589 13.0589 13.2537 13.2537 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 ( 1557 PWs) bands (ev): -39.5635 -39.5635 -18.5555 -18.5555 -18.0696 -18.0696 -18.0264 -18.0264 0.3617 0.3617 5.8646 5.8646 7.2306 7.2306 8.1593 8.1593 11.0886 11.0886 12.7492 12.7492 13.0288 13.0288 13.6180 13.6180 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 ( 1554 PWs) bands (ev): -39.5633 -39.5633 -18.5568 -18.5568 -18.0718 -18.0718 -18.0269 -18.0269 0.4957 0.4957 5.7181 5.7181 6.9678 6.9678 7.8850 7.8850 12.0431 12.0431 12.4950 12.4950 12.8355 12.8355 13.6350 13.6350 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 ( 1554 PWs) bands (ev): -39.5653 -39.5653 -18.5483 -18.5483 -18.0627 -18.0627 -18.0179 -18.0179 0.1858 0.1858 5.9951 5.9951 7.3341 7.3341 7.8842 7.8842 11.9984 11.9984 12.5655 12.5655 12.9550 12.9550 12.9934 12.9934 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 ( 1556 PWs) bands (ev): -39.5684 -39.5684 -18.5352 -18.5352 -18.0479 -18.0479 -18.0043 -18.0043 -0.2999 -0.2999 6.5281 6.5281 8.0875 8.0875 8.1310 8.1310 11.6508 11.6508 11.9542 11.9542 12.5519 12.5519 13.4120 13.4120 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 ( 1555 PWs) bands (ev): -39.5669 -39.5669 -18.5445 -18.5445 -18.0635 -18.0635 -18.0013 -18.0013 0.0770 0.0770 5.5805 5.5805 7.9236 7.9236 7.9444 7.9444 12.2680 12.2680 12.2704 12.2704 12.4505 12.4505 15.1252 15.1252 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 ( 1563 PWs) bands (ev): -39.5671 -39.5671 -18.5414 -18.5414 -18.0564 -18.0564 -18.0071 -18.0071 -0.0878 -0.0878 6.0880 6.0880 7.8280 7.8280 8.2477 8.2477 11.3494 11.3494 12.3177 12.3177 12.7256 12.7256 13.9686 13.9686 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 ( 1563 PWs) bands (ev): -39.5659 -39.5659 -18.5447 -18.5447 -18.0552 -18.0552 -18.0195 -18.0195 -0.0834 -0.0834 6.2896 6.2896 8.1230 8.1230 8.6452 8.6452 10.2934 10.2934 12.0806 12.0806 13.0589 13.0589 13.2537 13.2537 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 ( 1572 PWs) bands (ev): -39.5639 -39.5639 -18.5528 -18.5528 -18.0645 -18.0645 -18.0271 -18.0271 0.0741 0.0741 6.1372 6.1372 8.8058 8.8058 8.8566 8.8566 9.3232 9.3232 11.8342 11.8342 13.1538 13.1538 13.1725 13.1725 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 ( 1569 PWs) bands (ev): -39.5623 -39.5623 -18.5595 -18.5595 -18.0718 -18.0718 -18.0339 -18.0339 0.2995 0.2995 6.1312 6.1312 7.8083 7.8083 8.5702 8.5702 10.0245 10.0245 12.3621 12.3621 13.0545 13.0545 13.0843 13.0843 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 ( 1568 PWs) bands (ev): -39.5621 -39.5621 -18.5606 -18.5606 -18.0720 -18.0720 -18.0374 -18.0374 0.4760 0.4760 6.3941 6.3941 6.6266 6.6266 8.1662 8.1662 10.9567 10.9567 12.7872 12.7872 13.1422 13.1422 13.3607 13.3608 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 ( 1554 PWs) bands (ev): -39.5633 -39.5633 -18.5568 -18.5568 -18.0718 -18.0718 -18.0269 -18.0269 0.4957 0.4957 5.7181 5.7181 6.9678 6.9678 7.8850 7.8850 12.0431 12.0431 12.4950 12.4950 12.8355 12.8355 13.6350 13.6350 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 ( 1554 PWs) bands (ev): -39.5653 -39.5653 -18.5508 -18.5508 -18.0697 -18.0697 -18.0099 -18.0099 0.3262 0.3262 5.3753 5.3753 7.6126 7.6126 7.8052 7.8052 12.2986 12.2986 12.3758 12.3758 12.8836 12.8836 14.3679 14.3679 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 ( 1538 PWs) bands (ev): -39.5653 -39.5653 -18.5531 -18.5531 -18.0750 -18.0750 -18.0033 -18.0033 0.4835 0.4835 4.8867 4.8867 7.7208 7.7208 7.7413 7.7413 12.6302 12.6302 12.6307 12.6307 13.0968 13.0968 14.0781 14.0781 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 ( 1552 PWs) bands (ev): -39.5648 -39.5648 -18.5534 -18.5534 -18.0732 -18.0732 -18.0109 -18.0109 0.4426 0.4426 5.1839 5.1839 7.5113 7.5113 7.8445 7.8445 12.1153 12.1153 12.6723 12.6723 13.0019 13.0019 14.5479 14.5479 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 ( 1557 PWs) bands (ev): -39.5635 -39.5635 -18.5555 -18.5555 -18.0696 -18.0696 -18.0264 -18.0264 0.3617 0.3617 5.8646 5.8646 7.2306 7.2306 8.1593 8.1593 11.0886 11.0886 12.7492 12.7492 13.0288 13.0288 13.6180 13.6180 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 ( 1569 PWs) bands (ev): -39.5623 -39.5623 -18.5595 -18.5595 -18.0718 -18.0718 -18.0339 -18.0339 0.2995 0.2995 6.1312 6.1312 7.8083 7.8083 8.5702 8.5702 10.0245 10.0245 12.3621 12.3621 13.0545 13.0545 13.0843 13.0843 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 ( 1588 PWs) bands (ev): -39.5618 -39.5618 -18.5617 -18.5617 -18.0757 -18.0757 -18.0336 -18.0336 0.2778 0.2778 6.0927 6.0927 8.7658 8.7658 8.8202 8.8202 9.1230 9.1230 11.9539 11.9539 13.0639 13.0640 13.0796 13.0797 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 ( 1543 PWs) bands (ev): -39.5710 -39.5710 -18.5223 -18.5223 -18.0274 -18.0274 -18.0011 -18.0011 -0.7398 -0.7398 7.4068 7.4068 8.6521 8.6521 8.9518 8.9518 10.7499 10.7499 11.6478 11.6478 12.3315 12.3315 12.9370 12.9370 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 ( 1552 PWs) bands (ev): -39.5723 -39.5723 -18.5166 -18.5166 -18.0199 -18.0199 -17.9967 -17.9967 -0.9057 -0.9057 7.9615 7.9615 8.7594 8.7594 8.8881 8.8881 11.1580 11.1580 11.5699 11.5699 12.0820 12.0820 12.3598 12.3598 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 ( 1552 PWs) bands (ev): -39.5679 -39.5679 -18.5364 -18.5364 -18.0463 -18.0463 -18.0107 -18.0107 -0.2959 -0.2959 6.6121 6.6121 8.1557 8.1557 8.3290 8.3290 10.9929 10.9929 12.0475 12.0475 12.9085 12.9085 12.9725 12.9725 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 ( 1556 PWs) bands (ev): -39.5648 -39.5648 -18.5506 -18.5506 -18.0651 -18.0651 -18.0198 -18.0198 0.2386 0.2386 5.8773 5.8773 7.4362 7.4362 7.9453 7.9453 11.5696 11.5696 12.5754 12.5754 12.9359 12.9359 13.4642 13.4642 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 ( 1556 PWs) bands (ev): -39.5635 -39.5635 -18.5566 -18.5566 -18.0728 -18.0728 -18.0236 -18.0236 0.5029 0.5029 5.5252 5.5252 7.1879 7.1879 7.8097 7.8097 12.2095 12.2095 12.3059 12.3059 12.9277 12.9277 14.2037 14.2038 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 ( 1563 PWs) bands (ev): -39.5671 -39.5671 -18.5414 -18.5414 -18.0564 -18.0564 -18.0071 -18.0071 -0.0878 -0.0878 6.0880 6.0880 7.8280 7.8280 8.2477 8.2477 11.3494 11.3494 12.3177 12.3177 12.7256 12.7256 13.9686 13.9686 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 ( 1556 PWs) bands (ev): -39.5684 -39.5684 -18.5352 -18.5352 -18.0479 -18.0479 -18.0043 -18.0043 -0.2999 -0.2999 6.5281 6.5281 8.0875 8.0875 8.1310 8.1310 11.6508 11.6508 11.9542 11.9542 12.5519 12.5519 13.4120 13.4120 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 ( 1552 PWs) bands (ev): -39.5679 -39.5679 -18.5364 -18.5364 -18.0463 -18.0463 -18.0107 -18.0107 -0.2959 -0.2959 6.6121 6.6121 8.1557 8.1557 8.3290 8.3290 10.9929 10.9929 12.0475 12.0475 12.9085 12.9085 12.9725 12.9725 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 ( 1563 PWs) bands (ev): -39.5659 -39.5659 -18.5447 -18.5447 -18.0552 -18.0552 -18.0195 -18.0195 -0.0834 -0.0834 6.2896 6.2896 8.1230 8.1230 8.6452 8.6452 10.2934 10.2934 12.0806 12.0806 13.0589 13.0589 13.2537 13.2537 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 ( 1553 PWs) bands (ev): -39.5636 -39.5636 -18.5544 -18.5544 -18.0658 -18.0658 -18.0296 -18.0296 0.2331 0.2331 6.1156 6.1156 7.7486 7.7486 8.1043 8.1043 10.7113 10.7113 12.3968 12.3968 12.9978 12.9978 13.1528 13.1528 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 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5597 -18.5597 -18.0699 -18.0699 -18.0379 -18.0379 0.4773 0.4773 6.2081 6.2081 6.9429 6.9429 7.8048 7.8048 11.4307 11.4307 12.6178 12.6178 12.9490 12.9490 13.2624 13.2624 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 ( 1554 PWs) bands (ev): -39.5628 -39.5628 -18.5579 -18.5579 -18.0694 -18.0694 -18.0342 -18.0342 0.4836 0.4836 6.0671 6.0671 6.8755 6.8755 7.7525 7.7525 12.1509 12.1509 12.2095 12.2095 12.9821 12.9821 13.1422 13.1422 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 ( 1556 PWs) bands (ev): -39.5648 -39.5648 -18.5506 -18.5506 -18.0651 -18.0651 -18.0198 -18.0198 0.2386 0.2386 5.8773 5.8773 7.4362 7.4362 7.9453 7.9453 11.5696 11.5696 12.5754 12.5754 12.9359 12.9359 13.4642 13.4642 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 ( 1552 PWs) bands (ev): -39.5648 -39.5648 -18.5534 -18.5534 -18.0732 -18.0732 -18.0109 -18.0109 0.4426 0.4426 5.1839 5.1839 7.5113 7.5113 7.8445 7.8445 12.1153 12.1153 12.6723 12.6723 13.0019 13.0019 14.5479 14.5479 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 ( 1554 PWs) bands (ev): -39.5653 -39.5653 -18.5508 -18.5508 -18.0697 -18.0697 -18.0099 -18.0099 0.3262 0.3262 5.3753 5.3753 7.6126 7.6126 7.8052 7.8052 12.2986 12.2986 12.3758 12.3758 12.8836 12.8836 14.3679 14.3680 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 ( 1556 PWs) bands (ev): -39.5648 -39.5648 -18.5506 -18.5506 -18.0651 -18.0651 -18.0198 -18.0198 0.2386 0.2386 5.8773 5.8773 7.4362 7.4362 7.9453 7.9453 11.5696 11.5696 12.5754 12.5754 12.9359 12.9359 13.4642 13.4642 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 ( 1553 PWs) bands (ev): -39.5636 -39.5636 -18.5544 -18.5544 -18.0658 -18.0658 -18.0296 -18.0296 0.2331 0.2331 6.1156 6.1156 7.7486 7.7486 8.1043 8.1043 10.7113 10.7113 12.3968 12.3968 12.9978 12.9978 13.1528 13.1528 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 ( 1569 PWs) bands (ev): -39.5623 -39.5623 -18.5595 -18.5595 -18.0718 -18.0718 -18.0339 -18.0339 0.2995 0.2995 6.1312 6.1312 7.8083 7.8083 8.5702 8.5702 10.0245 10.0245 12.3621 12.3621 13.0545 13.0545 13.0843 13.0843 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 ( 1568 PWs) bands (ev): -39.5618 -39.5618 -18.5614 -18.5614 -18.0721 -18.0721 -18.0390 -18.0390 0.3957 0.3957 6.2444 6.2444 7.6209 7.6209 7.9369 7.9369 10.6224 10.6224 12.4817 12.4817 12.9361 12.9361 13.0746 13.0746 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 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5597 -18.5597 -18.0699 -18.0699 -18.0379 -18.0379 0.4773 0.4773 6.2081 6.2081 6.9429 6.9429 7.8048 7.8048 11.4307 11.4307 12.6178 12.6178 12.9490 12.9490 13.2624 13.2624 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 ( 1556 PWs) bands (ev): -39.5635 -39.5635 -18.5566 -18.5566 -18.0728 -18.0728 -18.0236 -18.0236 0.5029 0.5029 5.5252 5.5252 7.1879 7.1879 7.8097 7.8097 12.2095 12.2095 12.3059 12.3059 12.9277 12.9277 14.2037 14.2038 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 ( 1557 PWs) bands (ev): -39.5635 -39.5635 -18.5555 -18.5555 -18.0696 -18.0696 -18.0264 -18.0264 0.3617 0.3617 5.8646 5.8646 7.2306 7.2306 8.1593 8.1593 11.0886 11.0886 12.7492 12.7492 13.0288 13.0288 13.6180 13.6180 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 ( 1556 PWs) bands (ev): -39.5648 -39.5648 -18.5506 -18.5506 -18.0651 -18.0651 -18.0198 -18.0198 0.2386 0.2386 5.8773 5.8773 7.4362 7.4362 7.9453 7.9453 11.5696 11.5696 12.5754 12.5754 12.9359 12.9359 13.4642 13.4642 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 ( 1554 PWs) bands (ev): -39.5653 -39.5653 -18.5483 -18.5483 -18.0627 -18.0627 -18.0179 -18.0179 0.1858 0.1858 5.9951 5.9951 7.3341 7.3341 7.8842 7.8842 11.9984 11.9984 12.5655 12.5655 12.9550 12.9550 12.9934 12.9934 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 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5597 -18.5597 -18.0699 -18.0699 -18.0379 -18.0379 0.4773 0.4773 6.2081 6.2081 6.9429 6.9429 7.8048 7.8048 11.4307 11.4307 12.6178 12.6178 12.9490 12.9490 13.2624 13.2624 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 ( 1564 PWs) bands (ev): -39.5618 -39.5618 -18.5612 -18.5612 -18.0665 -18.0665 -18.0464 -18.0464 0.5227 0.5227 6.7312 6.7312 6.7334 6.7334 7.2963 7.2963 12.1599 12.1599 12.1742 12.1742 12.7752 12.7752 13.0764 13.0764 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 ( 1554 PWs) bands (ev): -39.5633 -39.5633 -18.5568 -18.5568 -18.0718 -18.0718 -18.0269 -18.0269 0.4957 0.4957 5.7181 5.7181 6.9678 6.9678 7.8850 7.8850 12.0431 12.0431 12.4950 12.4950 12.8355 12.8355 13.6350 13.6350 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 ( 1556 PWs) bands (ev): -39.5635 -39.5635 -18.5566 -18.5566 -18.0728 -18.0728 -18.0236 -18.0236 0.5029 0.5029 5.5252 5.5252 7.1879 7.1879 7.8097 7.8097 12.2095 12.2095 12.3059 12.3059 12.9277 12.9277 14.2036 14.2038 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 ( 1554 PWs) bands (ev): -39.5628 -39.5628 -18.5579 -18.5579 -18.0694 -18.0694 -18.0342 -18.0342 0.4836 0.4836 6.0671 6.0671 6.8755 6.8755 7.7525 7.7525 12.1509 12.1509 12.2095 12.2095 12.9821 12.9821 13.1422 13.1422 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 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5597 -18.5597 -18.0699 -18.0699 -18.0379 -18.0379 0.4773 0.4773 6.2081 6.2081 6.9429 6.9429 7.8048 7.8048 11.4307 11.4307 12.6178 12.6178 12.9490 12.9490 13.2624 13.2624 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 ( 1568 PWs) bands (ev): -39.5621 -39.5621 -18.5606 -18.5606 -18.0720 -18.0720 -18.0374 -18.0374 0.4760 0.4760 6.3941 6.3941 6.6266 6.6266 8.1662 8.1662 10.9567 10.9567 12.7872 12.7872 13.1422 13.1422 13.3606 13.3608 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 9.6436 ev ! total energy = -112.15504463 Ry Harris-Foulkes estimate = -112.15504464 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.80193350 Ry hartree contribution = 22.21903349 Ry xc contribution = -21.94661500 Ry ewald contribution = -78.62550631 Ry smearing contrib. (-TS) = -0.00002331 Ry convergence has been achieved in 12 iterations Writing output data file ScP.save init_run : 0.63s CPU 0.70s WALL ( 1 calls) electrons : 23.94s CPU 24.74s 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 : 19.39s CPU 20.07s WALL ( 13 calls) sum_band : 4.04s CPU 4.12s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.46s CPU 0.49s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 1755 calls) cegterg : 18.52s CPU 19.05s WALL ( 845 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.67s WALL ( 845 calls) addusdens : 0.29s CPU 0.29s WALL ( 13 calls) Called by *egterg: h_psi : 9.89s CPU 10.20s WALL ( 3651 calls) s_psi : 0.45s CPU 0.49s WALL ( 3651 calls) g_psi : 0.02s CPU 0.02s WALL ( 2741 calls) cdiaghg : 7.33s CPU 7.46s WALL ( 3521 calls) cegterg:over : 0.40s CPU 0.42s WALL ( 2741 calls) cegterg:upda : 0.30s CPU 0.35s WALL ( 2741 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 845 calls) cdiaghg:chol : 0.36s CPU 0.41s WALL ( 3521 calls) cdiaghg:inve : 0.06s CPU 0.09s WALL ( 3521 calls) cdiaghg:para : 0.60s CPU 0.54s WALL ( 7042 calls) Called by h_psi: h_psi:vloc : 8.78s CPU 9.09s WALL ( 3651 calls) h_psi:vnl : 1.10s CPU 1.09s WALL ( 3651 calls) add_vuspsi : 0.62s CPU 0.64s WALL ( 3651 calls) General routines calbec : 0.60s CPU 0.58s WALL ( 4496 calls) fft : 0.08s CPU 0.08s WALL ( 397 calls) ffts : 0.02s CPU 0.01s WALL ( 104 calls) fftw : 9.63s CPU 10.05s WALL ( 250532 calls) interpolate : 0.04s CPU 0.03s WALL ( 104 calls) Parallel routines fft_scatter : 4.84s CPU 4.96s WALL ( 251033 calls) PWSCF : 27.14s CPU 29.53s WALL This run was terminated on: 21: 6:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=