Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:34 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 39 23 7 973 456 75 Max 40 24 8 975 468 79 Sum 1417 859 253 35053 16625 2741 bravais-lattice index = 14 lattice parameter (alat) = 7.2838 a.u. unit-cell volume = 273.2531 (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 = 59.0000 Ry charge density cutoff = 386.0000 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)= 7.283834 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 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: 35053 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 124, 24) NL pseudopotentials 0.03 Mb ( 62, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 124, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.02 Mb ( 28, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 15.99900, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 11.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 1.7 total cpu time spent up to now is 4.9 secs total energy = -147.70433243 Ry Harris-Foulkes estimate = -147.74021203 Ry estimated scf accuracy < 0.06242179 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.2 secs total energy = -147.71843489 Ry Harris-Foulkes estimate = -147.72264767 Ry estimated scf accuracy < 0.00789386 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -147.72010021 Ry Harris-Foulkes estimate = -147.72006468 Ry estimated scf accuracy < 0.00025234 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.1 total cpu time spent up to now is 9.5 secs total energy = -147.72012920 Ry Harris-Foulkes estimate = -147.72012811 Ry estimated scf accuracy < 0.00000198 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -147.72012958 Ry Harris-Foulkes estimate = -147.72012961 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.4 total cpu time spent up to now is 12.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -69.1189 -69.1189 -36.0588 -36.0588 -35.7705 -35.7705 -35.7705 -35.7705 -6.7204 -6.7204 5.9352 5.9352 6.3587 6.3587 6.3587 6.3587 8.8272 8.8272 13.6300 13.6300 13.6300 13.6300 13.6300 16.2054 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 0.1531 ( 2091 PWs) bands (ev): -69.1189 -69.1189 -36.0591 -36.0591 -35.7709 -35.7709 -35.7706 -35.7706 -6.5869 -6.5869 4.9733 4.9733 6.0021 6.0021 6.2546 6.2546 9.7921 9.7921 13.3237 13.3237 13.8552 13.8552 13.8648 13.8649 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 ( 2085 PWs) bands (ev): -69.1188 -69.1188 -36.0596 -36.0596 -35.7718 -35.7718 -35.7707 -35.7707 -6.2291 -6.2291 3.1968 3.1968 5.7678 5.7678 6.0306 6.0306 10.3474 10.3474 13.2932 13.2932 13.3105 13.3105 14.0036 14.0036 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 ( 2081 PWs) bands (ev): -69.1188 -69.1188 -36.0601 -36.0601 -35.7727 -35.7727 -35.7709 -35.7709 -5.8014 -5.8014 1.8063 1.8063 5.5768 5.5768 5.8362 5.8362 10.1577 10.1577 12.5742 12.5742 12.5879 12.5879 14.9817 14.9817 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 ( 2060 PWs) bands (ev): -69.1187 -69.1187 -36.0603 -36.0603 -35.7731 -35.7731 -35.7709 -35.7709 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7626 5.7626 10.0434 10.0434 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 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 ( 2091 PWs) bands (ev): -69.1189 -69.1189 -36.0591 -36.0591 -35.7709 -35.7709 -35.7706 -35.7706 -6.5869 -6.5869 4.9733 4.9733 6.0022 6.0022 6.2546 6.2546 9.7921 9.7921 13.3237 13.3237 13.8552 13.8552 13.8648 13.8648 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 ( 2093 PWs) bands (ev): -69.1189 -69.1189 -36.0592 -36.0592 -35.7709 -35.7709 -35.7707 -35.7707 -6.5431 -6.5431 4.9981 4.9981 5.7652 5.7652 5.9952 5.9952 10.1993 10.1993 12.6480 12.6480 13.8368 13.8368 14.3050 14.3050 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 0.2552 ( 2075 PWs) bands (ev): -69.1188 -69.1188 -36.0595 -36.0595 -35.7716 -35.7716 -35.7709 -35.7709 -6.2611 -6.2611 3.6803 3.6803 5.4772 5.4772 5.7249 5.7249 10.9013 10.9013 12.4816 12.4816 12.7674 12.7674 14.4111 14.4111 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 ( 2102 PWs) bands (ev): -69.1188 -69.1188 -36.0602 -36.0602 -35.7726 -35.7726 -35.7711 -35.7711 -5.8516 -5.8516 2.2859 2.2859 5.1960 5.1960 5.4595 5.4595 10.7553 10.7553 12.0264 12.0264 13.5651 13.5651 13.9587 13.9587 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7731 -35.7731 -35.7712 -35.7712 -5.5547 -5.5547 1.4968 1.4968 4.9053 4.9053 5.4326 5.4326 10.6680 10.6680 11.7406 11.7406 12.9261 12.9261 15.7588 15.7588 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 ( 2098 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7730 -35.7730 -35.7712 -35.7712 -5.6233 -5.6233 1.6685 1.6685 4.7777 4.7777 5.6242 5.6242 10.8611 10.8611 11.8926 11.8926 12.7274 12.7274 15.5648 15.5648 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 ( 2086 PWs) bands (ev): -69.1188 -69.1188 -36.0599 -36.0599 -35.7722 -35.7722 -35.7710 -35.7710 -5.9921 -5.9921 2.6981 2.6981 4.9281 4.9281 5.9212 5.9212 11.1360 11.1360 12.5683 12.5683 13.0290 13.0290 13.8415 13.8415 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 ( 2079 PWs) bands (ev): -69.1188 -69.1188 -36.0594 -36.0594 -35.7713 -35.7713 -35.7707 -35.7707 -6.3785 -6.3785 4.0460 4.0460 5.4359 5.4359 6.1585 6.1585 10.7257 10.7257 12.9524 12.9524 13.6143 13.6143 13.8275 13.8275 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 ( 2085 PWs) bands (ev): -69.1188 -69.1188 -36.0596 -36.0596 -35.7718 -35.7718 -35.7707 -35.7707 -6.2291 -6.2291 3.1968 3.1968 5.7678 5.7678 6.0306 6.0306 10.3474 10.3474 13.2932 13.2932 13.3105 13.3105 14.0036 14.0036 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 ( 2075 PWs) bands (ev): -69.1188 -69.1188 -36.0595 -36.0595 -35.7716 -35.7716 -35.7709 -35.7709 -6.2611 -6.2611 3.6803 3.6803 5.4772 5.4772 5.7249 5.7249 10.9013 10.9013 12.4816 12.4816 12.7674 12.7674 14.4111 14.4111 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 ( 2085 PWs) bands (ev): -69.1188 -69.1188 -36.0598 -36.0598 -35.7719 -35.7719 -35.7712 -35.7712 -6.0755 -6.0755 3.4666 3.4666 5.0701 5.0701 5.2940 5.2940 10.2880 10.2880 11.3262 11.3262 13.6684 13.6684 15.8023 15.8030 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 ( 2093 PWs) bands (ev): -69.1188 -69.1188 -36.0603 -36.0603 -35.7725 -35.7725 -35.7715 -35.7715 -5.7464 -5.7464 2.6502 2.6502 4.6242 4.6242 4.9796 4.9796 9.7689 9.7689 11.4144 11.4144 14.1551 14.1551 15.4049 15.4049 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4506 -5.4506 2.0412 2.0412 3.9019 3.9019 4.9589 4.9589 9.7552 9.7552 12.5169 12.5169 14.3652 14.3652 14.4829 14.4829 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4070 -5.4070 1.9984 1.9984 3.4652 3.4652 5.1990 5.1990 10.1875 10.1875 13.1200 13.1200 13.7933 13.7933 15.1922 15.1922 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 ( 2099 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.6519 -5.6519 2.3351 2.3351 3.7898 3.7898 5.5905 5.5905 11.0367 11.0367 13.0485 13.0485 13.3281 13.3281 13.7958 13.7958 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 ( 2086 PWs) bands (ev): -69.1188 -69.1188 -36.0599 -36.0599 -35.7722 -35.7722 -35.7710 -35.7710 -5.9921 -5.9921 2.6981 2.6981 4.9281 4.9281 5.9212 5.9212 11.1360 11.1360 12.5683 12.5683 13.0290 13.0290 13.8415 13.8415 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 ( 2081 PWs) bands (ev): -69.1188 -69.1188 -36.0601 -36.0601 -35.7727 -35.7727 -35.7709 -35.7709 -5.8014 -5.8014 1.8063 1.8063 5.5768 5.5768 5.8362 5.8362 10.1577 10.1577 12.5742 12.5742 12.5879 12.5879 14.9817 14.9817 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 ( 2102 PWs) bands (ev): -69.1188 -69.1188 -36.0602 -36.0602 -35.7726 -35.7726 -35.7711 -35.7711 -5.8516 -5.8516 2.2859 2.2859 5.1960 5.1960 5.4595 5.4595 10.7553 10.7553 12.0264 12.0264 13.5651 13.5651 13.9587 13.9587 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 ( 2093 PWs) bands (ev): -69.1188 -69.1188 -36.0603 -36.0603 -35.7725 -35.7725 -35.7715 -35.7715 -5.7464 -5.7464 2.6502 2.6502 4.6242 4.6242 4.9796 4.9796 9.7689 9.7689 11.4144 11.4144 14.1551 14.1551 15.4049 15.4049 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 ( 2104 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7729 -35.7729 -35.7717 -35.7717 -5.5327 -5.5327 2.3640 2.3640 4.5301 4.5301 4.7406 4.7406 8.6626 8.6626 10.4610 10.4610 16.2229 16.2229 17.4214 17.4214 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 0.4330-0.7655 ( 2095 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7731 -35.7731 -35.7719 -35.7719 -5.3315 -5.3315 2.1350 2.1350 3.9269 3.9269 4.5893 4.5893 8.6646 8.6646 10.8717 10.8717 16.4497 16.4497 16.5735 16.5735 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 ( 2097 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7731 -35.7731 -35.7720 -35.7720 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4981 12.4981 15.1831 15.1831 16.0786 16.0787 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4070 -5.4070 1.9984 1.9984 3.4652 3.4652 5.1990 5.1990 10.1875 10.1875 13.1200 13.1200 13.7933 13.7933 15.1922 15.1922 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 ( 2098 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7730 -35.7730 -35.7712 -35.7712 -5.6233 -5.6233 1.6685 1.6685 4.7777 4.7777 5.6242 5.6242 10.8611 10.8611 11.8926 11.8926 12.7274 12.7274 15.5648 15.5648 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 ( 2060 PWs) bands (ev): -69.1187 -69.1187 -36.0603 -36.0603 -35.7731 -35.7731 -35.7709 -35.7709 -5.5940 -5.5940 1.2653 1.2653 5.5047 5.5047 5.7626 5.7626 10.0434 10.0434 12.3178 12.3178 12.3303 12.3303 14.9236 14.9236 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7731 -35.7731 -35.7712 -35.7712 -5.5547 -5.5547 1.4968 1.4968 4.9053 4.9053 5.4326 5.4326 10.6680 10.6680 11.7406 11.7406 12.9261 12.9261 15.7588 15.7588 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4506 -5.4506 2.0412 2.0412 3.9019 3.9019 4.9589 4.9589 9.7552 9.7552 12.5169 12.5169 14.3652 14.3652 14.4829 14.4829 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 ( 2095 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7731 -35.7731 -35.7719 -35.7719 -5.3315 -5.3315 2.1350 2.1350 3.9269 3.9269 4.5893 4.5893 8.6646 8.6646 10.8717 10.8717 16.4497 16.4497 16.5735 16.5735 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 ( 2100 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7732 -35.7732 -35.7719 -35.7719 -5.2770 -5.2770 1.9510 1.9510 4.3337 4.3337 4.5396 4.5396 8.0252 8.0252 10.1664 10.1664 17.9280 17.9280 18.4364 18.4364 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 0.2165-0.1531 ( 2075 PWs) bands (ev): -69.1188 -69.1188 -36.0595 -36.0595 -35.7716 -35.7716 -35.7709 -35.7709 -6.2611 -6.2611 3.6803 3.6803 5.4772 5.4772 5.7249 5.7249 10.9013 10.9013 12.4816 12.4816 12.7674 12.7674 14.4111 14.4111 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 ( 2079 PWs) bands (ev): -69.1188 -69.1188 -36.0594 -36.0594 -35.7713 -35.7713 -35.7707 -35.7707 -6.3785 -6.3785 4.0460 4.0460 5.4359 5.4359 6.1585 6.1585 10.7257 10.7257 12.9524 12.9524 13.6143 13.6143 13.8275 13.8275 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 ( 2078 PWs) bands (ev): -69.1188 -69.1188 -36.0600 -36.0600 -35.7722 -35.7722 -35.7712 -35.7712 -5.9518 -5.9518 2.9416 2.9416 4.6670 4.6670 5.5298 5.5298 11.1003 11.1003 12.2497 12.2497 12.5292 12.5292 14.6707 14.6707 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 ( 2088 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.5938 -5.5938 2.1449 2.1449 4.1250 4.1250 5.1876 5.1876 10.9944 10.9944 11.9369 11.9369 13.4633 13.4633 14.5579 14.5579 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7731 -35.7731 -35.7716 -35.7716 -5.4261 -5.4261 1.7825 1.7825 3.9822 3.9822 5.0113 5.0113 10.9710 10.9710 11.6460 11.6460 13.9916 13.9916 15.3086 15.3086 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 ( 2102 PWs) bands (ev): -69.1188 -69.1188 -36.0602 -36.0602 -35.7726 -35.7726 -35.7711 -35.7711 -5.8516 -5.8516 2.2859 2.2859 5.1960 5.1960 5.4595 5.4595 10.7553 10.7553 12.0264 12.0264 13.5651 13.5651 13.9587 13.9587 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 ( 2086 PWs) bands (ev): -69.1188 -69.1188 -36.0599 -36.0599 -35.7722 -35.7722 -35.7710 -35.7710 -5.9921 -5.9921 2.6981 2.6981 4.9281 4.9281 5.9212 5.9212 11.1360 11.1360 12.5683 12.5683 13.0290 13.0290 13.8415 13.8415 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 ( 2078 PWs) bands (ev): -69.1188 -69.1188 -36.0600 -36.0600 -35.7722 -35.7722 -35.7712 -35.7712 -5.9518 -5.9518 2.9416 2.9416 4.6670 4.6670 5.5298 5.5298 11.1003 11.1003 12.2497 12.2497 12.5292 12.5292 14.6707 14.6707 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 ( 2093 PWs) bands (ev): -69.1188 -69.1188 -36.0603 -36.0603 -35.7725 -35.7725 -35.7715 -35.7715 -5.7464 -5.7464 2.6502 2.6502 4.6242 4.6242 4.9796 4.9796 9.7689 9.7689 11.4144 11.4144 14.1551 14.1551 15.4049 15.4049 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 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.4746 -5.4746 2.3287 2.3287 4.0636 4.0636 4.5349 4.5349 9.6617 9.6617 11.5361 11.5361 14.1348 14.1348 16.3809 16.3809 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 ( 2107 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7730 -35.7730 -35.7721 -35.7721 -5.3028 -5.3028 2.3294 2.3294 3.2776 3.2776 4.3574 4.3574 10.1150 10.1150 12.6780 12.6780 13.7438 13.7438 15.5303 15.5303 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 ( 2095 PWs) bands (ev): -69.1187 -69.1187 -36.0607 -36.0607 -35.7729 -35.7729 -35.7719 -35.7719 -5.3574 -5.3574 2.3580 2.3580 3.1358 3.1358 4.6777 4.6777 10.6878 10.6878 12.6179 12.6179 13.9158 13.9158 14.9294 14.9294 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 ( 2088 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.5938 -5.5938 2.1449 2.1449 4.1250 4.1250 5.1876 5.1876 10.9944 10.9944 11.9369 11.9369 13.4633 13.4633 14.5579 14.5579 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7731 -35.7731 -35.7712 -35.7712 -5.5547 -5.5547 1.4968 1.4968 4.9053 4.9053 5.4326 5.4326 10.6680 10.6680 11.7406 11.7406 12.9261 12.9261 15.7588 15.7588 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 ( 2098 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7730 -35.7730 -35.7712 -35.7712 -5.6233 -5.6233 1.6685 1.6685 4.7777 4.7777 5.6242 5.6242 10.8611 10.8611 11.8926 11.8926 12.7274 12.7274 15.5648 15.5648 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 ( 2088 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.5938 -5.5938 2.1449 2.1449 4.1250 4.1250 5.1876 5.1876 10.9944 10.9944 11.9369 11.9369 13.4633 13.4633 14.5579 14.5579 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 ( 2085 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7728 -35.7728 -35.7718 -35.7718 -5.4746 -5.4746 2.3287 2.3287 4.0636 4.0636 4.5349 4.5349 9.6617 9.6617 11.5361 11.5361 14.1348 14.1348 16.3809 16.3809 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 ( 2095 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7731 -35.7731 -35.7719 -35.7719 -5.3315 -5.3315 2.1350 2.1350 3.9269 3.9269 4.5893 4.5893 8.6646 8.6646 10.8717 10.8717 16.4497 16.4497 16.5735 16.5735 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 ( 2110 PWs) bands (ev): -69.1187 -69.1187 -36.0609 -36.0609 -35.7731 -35.7731 -35.7721 -35.7721 -5.2587 -5.2587 2.1942 2.1942 3.8250 3.8250 4.0427 4.0427 9.1444 9.1444 11.2786 11.2786 15.4543 15.4543 16.6103 16.6103 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 ( 2107 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7730 -35.7730 -35.7721 -35.7721 -5.3028 -5.3028 2.3294 2.3294 3.2776 3.2776 4.3574 4.3574 10.1150 10.1150 12.6780 12.6780 13.7438 13.7438 15.5303 15.5303 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7731 -35.7731 -35.7716 -35.7716 -5.4261 -5.4261 1.7825 1.7825 3.9822 3.9822 5.0113 5.0113 10.9710 10.9710 11.6460 11.6460 13.9916 13.9916 15.3086 15.3086 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4506 -5.4506 2.0412 2.0412 3.9019 3.9019 4.9589 4.9589 9.7552 9.7552 12.5169 12.5169 14.3652 14.3652 14.4829 14.4829 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 ( 2088 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7728 -35.7728 -35.7715 -35.7715 -5.5938 -5.5938 2.1449 2.1449 4.1250 4.1250 5.1876 5.1876 10.9944 10.9944 11.9369 11.9369 13.4633 13.4633 14.5579 14.5579 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 ( 2099 PWs) bands (ev): -69.1187 -69.1187 -36.0604 -36.0604 -35.7727 -35.7727 -35.7715 -35.7715 -5.6519 -5.6519 2.3351 2.3351 3.7898 3.7898 5.5905 5.5905 11.0367 11.0367 13.0485 13.0485 13.3281 13.3281 13.7958 13.7958 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 ( 2107 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7730 -35.7730 -35.7721 -35.7721 -5.3028 -5.3028 2.3294 2.3294 3.2776 3.2776 4.3574 4.3574 10.1150 10.1150 12.6780 12.6780 13.7438 13.7438 15.5303 15.5304 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 ( 2120 PWs) bands (ev): -69.1187 -69.1187 -36.0609 -36.0609 -35.7730 -35.7730 -35.7724 -35.7724 -5.2401 -5.2401 2.8093 2.8093 2.9758 2.9758 3.6776 3.6776 10.7648 10.7648 13.2283 13.2283 13.7509 13.7509 13.8410 13.8410 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7730 -35.7730 -35.7717 -35.7717 -5.4070 -5.4070 1.9984 1.9984 3.4652 3.4652 5.1990 5.1990 10.1875 10.1875 13.1200 13.1200 13.7933 13.7933 15.1922 15.1922 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 ( 2092 PWs) bands (ev): -69.1187 -69.1187 -36.0606 -36.0606 -35.7731 -35.7731 -35.7716 -35.7716 -5.4261 -5.4261 1.7825 1.7825 3.9822 3.9822 5.0113 5.0113 10.9710 10.9710 11.6460 11.6460 13.9916 13.9916 15.3086 15.3086 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 ( 2095 PWs) bands (ev): -69.1187 -69.1187 -36.0607 -36.0607 -35.7729 -35.7729 -35.7719 -35.7719 -5.3574 -5.3574 2.3580 2.3580 3.1358 3.1358 4.6777 4.6777 10.6878 10.6878 12.6179 12.6179 13.9158 13.9158 14.9294 14.9294 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 ( 2107 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7730 -35.7730 -35.7721 -35.7721 -5.3028 -5.3028 2.3294 2.3294 3.2776 3.2776 4.3574 4.3574 10.1150 10.1150 12.6780 12.6780 13.7438 13.7438 15.5303 15.5303 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 ( 2097 PWs) bands (ev): -69.1187 -69.1187 -36.0608 -36.0608 -35.7731 -35.7731 -35.7720 -35.7720 -5.2787 -5.2787 2.4284 2.4284 2.8884 2.8884 4.7881 4.7881 9.2647 9.2647 12.4981 12.4981 15.1831 15.1831 16.0787 16.0787 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 7.5124 ev ! total energy = -147.72012959 Ry Harris-Foulkes estimate = -147.72012959 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.92948212 Ry hartree contribution = 53.58628586 Ry xc contribution = -24.14940424 Ry ewald contribution = -73.22752909 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file MgSe.save init_run : 0.66s CPU 0.72s WALL ( 1 calls) electrons : 10.84s CPU 11.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.39s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.42s CPU 9.81s WALL ( 7 calls) sum_band : 1.34s CPU 1.35s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 975 calls) cegterg : 9.28s CPU 9.54s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.06s WALL ( 455 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 5.76s CPU 5.86s WALL ( 1705 calls) s_psi : 0.07s CPU 0.07s WALL ( 1705 calls) g_psi : 0.00s CPU 0.01s WALL ( 1185 calls) cdiaghg : 3.05s CPU 3.24s WALL ( 1575 calls) cegterg:over : 0.25s CPU 0.23s WALL ( 1185 calls) cegterg:upda : 0.17s CPU 0.18s WALL ( 1185 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 455 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1575 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1575 calls) cdiaghg:para : 0.23s CPU 0.24s WALL ( 3150 calls) Called by h_psi: h_psi:vloc : 5.54s CPU 5.63s WALL ( 1705 calls) h_psi:vnl : 0.20s CPU 0.23s WALL ( 1705 calls) add_vuspsi : 0.07s CPU 0.08s WALL ( 1705 calls) General routines calbec : 0.19s CPU 0.18s WALL ( 2160 calls) fft : 0.05s CPU 0.05s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 6.04s CPU 6.28s WALL ( 136128 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 3.40s CPU 3.40s WALL ( 136395 calls) PWSCF : 13.24s CPU 15.13s WALL This run was terminated on: 20:36:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=