Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:49 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 35 21 6 844 391 66 Max 36 22 7 849 406 69 Sum 1285 769 241 30467 14361 2445 bravais-lattice index = 14 lattice parameter (alat) = 6.9528 a.u. unit-cell volume = 237.6693 (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)= 6.952848 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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: 30467 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 24) NL pseudopotentials 0.04 Mb ( 56, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 112, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 15.99904, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 20.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.3 total cpu time spent up to now is 5.8 secs total energy = -147.83548631 Ry Harris-Foulkes estimate = -147.89017426 Ry estimated scf accuracy < 0.08968645 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 2.1 total cpu time spent up to now is 7.3 secs total energy = -147.85784277 Ry Harris-Foulkes estimate = -147.86645391 Ry estimated scf accuracy < 0.01643327 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -147.86118002 Ry Harris-Foulkes estimate = -147.86111126 Ry estimated scf accuracy < 0.00034103 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 3.8 total cpu time spent up to now is 10.9 secs total energy = -147.86122486 Ry Harris-Foulkes estimate = -147.86122428 Ry estimated scf accuracy < 0.00000259 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -147.86122539 Ry Harris-Foulkes estimate = -147.86122544 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.3 total cpu time spent up to now is 14.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -68.4911 -68.4911 -35.4306 -35.4306 -35.1423 -35.1423 -35.1423 -35.1423 -6.4418 -6.4418 6.1578 6.1578 6.2514 6.2514 6.2514 6.2514 9.9387 9.9387 14.1391 14.1391 14.1391 14.1391 14.1398 14.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -68.4910 -68.4910 -35.4310 -35.4310 -35.1430 -35.1430 -35.1424 -35.1424 -6.2900 -6.2900 5.1726 5.1726 6.0900 6.0900 6.1497 6.1497 10.7392 10.7392 13.8318 13.8318 14.3854 14.3854 14.3870 14.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -68.4909 -68.4909 -35.4319 -35.4319 -35.1446 -35.1446 -35.1427 -35.1427 -5.8795 -5.8795 3.4163 3.4163 5.8695 5.8695 5.9279 5.9279 11.1809 11.1809 14.0128 14.0128 14.0215 14.0215 14.5143 14.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1838 PWs) bands (ev): -68.4908 -68.4908 -35.4329 -35.4329 -35.1463 -35.1463 -35.1431 -35.1431 -5.3787 -5.3787 1.9732 1.9732 5.6760 5.6760 5.7326 5.7326 10.9050 10.9050 13.3537 13.3537 13.3650 13.3650 16.0014 16.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1802 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1468 -35.1468 -35.1431 -35.1431 -5.1301 -5.1301 1.3945 1.3945 5.6020 5.6020 5.6580 5.6580 10.7655 10.7655 13.1096 13.1096 13.1214 13.1214 16.3698 16.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -68.4910 -68.4910 -35.4310 -35.4310 -35.1430 -35.1430 -35.1424 -35.1424 -6.2900 -6.2900 5.1726 5.1726 6.0900 6.0900 6.1497 6.1497 10.7392 10.7392 13.8318 13.8318 14.3854 14.3854 14.3870 14.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1828 PWs) bands (ev): -68.4910 -68.4910 -35.4311 -35.4311 -35.1430 -35.1430 -35.1426 -35.1426 -6.2403 -6.2403 5.2114 5.2114 5.8692 5.8692 5.9261 5.9261 11.0789 11.0789 13.1955 13.1955 14.7287 14.8022 14.8023 14.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -68.4909 -68.4909 -35.4319 -35.4319 -35.1442 -35.1442 -35.1429 -35.1429 -5.9174 -5.9174 3.9048 3.9048 5.6005 5.6005 5.6777 5.6777 11.7179 11.7179 13.0256 13.0256 13.6351 13.6351 14.9840 14.9840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -68.4908 -68.4908 -35.4329 -35.4329 -35.1459 -35.1459 -35.1434 -35.1434 -5.4407 -5.4407 2.4723 2.4723 5.3052 5.3052 5.4361 5.4361 11.4986 11.4986 12.8400 12.8400 14.2630 14.2630 14.5189 14.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4334 -35.4334 -35.1467 -35.1467 -35.1435 -35.1435 -5.0866 -5.0866 1.6344 1.6344 4.9913 4.9913 5.4328 5.4328 11.3849 11.3849 12.5319 12.5319 13.6848 13.6848 16.2539 16.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1811 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1465 -35.1465 -35.1435 -35.1435 -5.1690 -5.1690 1.8198 1.8198 4.8682 4.8682 5.6110 5.6110 11.5614 11.5614 12.7023 12.7023 13.5299 13.5299 16.0712 16.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1831 PWs) bands (ev): -68.4908 -68.4908 -35.4325 -35.4325 -35.1454 -35.1454 -35.1432 -35.1432 -5.6050 -5.6050 2.9066 2.9066 5.0196 5.0196 5.8890 5.8890 11.8887 11.8887 13.3710 13.3710 13.8635 13.8635 14.3413 14.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -68.4910 -68.4910 -35.4316 -35.4316 -35.1439 -35.1439 -35.1428 -35.1428 -6.0519 -6.0519 4.2773 4.2773 5.5101 5.5101 6.1143 6.1143 11.5999 11.5999 13.4164 13.4164 14.3321 14.3321 14.6765 14.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -68.4909 -68.4909 -35.4319 -35.4319 -35.1446 -35.1446 -35.1427 -35.1427 -5.8795 -5.8795 3.4163 3.4163 5.8695 5.8695 5.9279 5.9279 11.1809 11.1809 14.0128 14.0128 14.0215 14.0215 14.5143 14.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -68.4909 -68.4909 -35.4319 -35.4319 -35.1442 -35.1442 -35.1429 -35.1429 -5.9174 -5.9174 3.9048 3.9048 5.6005 5.6005 5.6777 5.6777 11.7179 11.7179 13.0256 13.0256 13.6351 13.6351 14.9840 14.9840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1828 PWs) bands (ev): -68.4909 -68.4909 -35.4324 -35.4324 -35.1447 -35.1447 -35.1435 -35.1435 -5.7046 -5.7046 3.6723 3.6723 5.2270 5.2270 5.2800 5.2800 11.2317 11.2317 11.8338 11.8338 14.4422 14.4422 16.3639 16.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4331 -35.4331 -35.1458 -35.1458 -35.1439 -35.1439 -5.3213 -5.3213 2.8263 2.8263 4.7472 4.7472 5.0274 5.0274 10.7069 10.7069 11.8946 11.8946 14.8298 14.8298 16.0145 16.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1809 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1465 -35.1465 -35.1443 -35.1443 -4.9692 -4.9692 2.1854 2.1854 4.0193 4.0193 5.0194 5.0194 10.6330 10.6330 12.9532 12.9532 15.0185 15.0185 15.1711 15.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1814 PWs) bands (ev): -68.4907 -68.4907 -35.4337 -35.4337 -35.1466 -35.1466 -35.1444 -35.1444 -4.9153 -4.9153 2.1478 2.1478 3.5788 3.5788 5.2364 5.2364 11.0496 11.0496 13.6246 13.6246 14.5613 14.5613 15.4608 15.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1461 -35.1461 -35.1439 -35.1439 -5.2066 -5.2066 2.5269 2.5269 3.8950 3.8950 5.5910 5.5910 11.9022 11.9022 13.8068 13.8068 14.0901 14.0901 14.1682 14.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1831 PWs) bands (ev): -68.4908 -68.4908 -35.4325 -35.4325 -35.1454 -35.1454 -35.1432 -35.1432 -5.6050 -5.6050 2.9066 2.9066 5.0196 5.0196 5.8890 5.8890 11.8887 11.8887 13.3710 13.3710 13.8635 13.8635 14.3413 14.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1838 PWs) bands (ev): -68.4908 -68.4908 -35.4329 -35.4329 -35.1463 -35.1463 -35.1431 -35.1431 -5.3787 -5.3787 1.9732 1.9732 5.6760 5.6760 5.7326 5.7326 10.9050 10.9050 13.3537 13.3537 13.3649 13.3650 16.0014 16.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -68.4908 -68.4908 -35.4329 -35.4329 -35.1459 -35.1459 -35.1434 -35.1434 -5.4407 -5.4407 2.4723 2.4723 5.3052 5.3052 5.4361 5.4361 11.4986 11.4986 12.8400 12.8400 14.2630 14.2630 14.5189 14.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4331 -35.4331 -35.1458 -35.1458 -35.1439 -35.1439 -5.3213 -5.3213 2.8263 2.8263 4.7472 4.7472 5.0274 5.0274 10.7069 10.7069 11.8946 11.8946 14.8298 14.8298 16.0145 16.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1796 PWs) bands (ev): -68.4907 -68.4907 -35.4335 -35.4335 -35.1462 -35.1462 -35.1443 -35.1443 -5.0716 -5.0716 2.4949 2.4949 4.7080 4.7080 4.7581 4.7581 9.6490 9.6490 10.9197 10.9197 16.7586 16.7586 18.2233 18.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -68.4906 -68.4906 -35.4339 -35.4339 -35.1467 -35.1467 -35.1447 -35.1447 -4.8313 -4.8313 2.2379 2.2379 4.0760 4.0760 4.6727 4.6727 9.5975 9.5975 11.3144 11.3144 16.9777 16.9777 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -68.4907 -68.4907 -35.4340 -35.4340 -35.1467 -35.1467 -35.1450 -35.1450 -4.7655 -4.7655 2.5340 2.5340 3.0420 3.0420 4.8619 4.8619 10.1352 10.1352 12.9100 12.9100 15.8912 15.8912 16.2822 16.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1814 PWs) bands (ev): -68.4907 -68.4907 -35.4337 -35.4337 -35.1466 -35.1466 -35.1444 -35.1444 -4.9153 -4.9153 2.1478 2.1478 3.5788 3.5788 5.2364 5.2364 11.0496 11.0496 13.6246 13.6246 14.5613 14.5613 15.4608 15.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1811 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1465 -35.1465 -35.1435 -35.1435 -5.1690 -5.1690 1.8198 1.8198 4.8682 4.8682 5.6110 5.6110 11.5614 11.5614 12.7023 12.7023 13.5299 13.5299 16.0712 16.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1802 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1468 -35.1468 -35.1431 -35.1431 -5.1301 -5.1301 1.3945 1.3945 5.6020 5.6020 5.6580 5.6580 10.7655 10.7655 13.1096 13.1096 13.1214 13.1214 16.3698 16.3698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4334 -35.4334 -35.1467 -35.1467 -35.1435 -35.1435 -5.0866 -5.0866 1.6344 1.6344 4.9913 4.9913 5.4328 5.4328 11.3849 11.3849 12.5319 12.5319 13.6848 13.6848 16.2539 16.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1809 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1465 -35.1465 -35.1443 -35.1443 -4.9692 -4.9692 2.1854 2.1854 4.0193 4.0193 5.0194 5.0194 10.6330 10.6330 12.9532 12.9532 15.0185 15.0185 15.1711 15.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -68.4906 -68.4906 -35.4339 -35.4339 -35.1467 -35.1467 -35.1447 -35.1447 -4.8313 -4.8313 2.2379 2.2379 4.0760 4.0760 4.6727 4.6727 9.5975 9.5975 11.3144 11.3144 16.9777 16.9777 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1772 PWs) bands (ev): -68.4906 -68.4906 -35.4339 -35.4339 -35.1468 -35.1468 -35.1446 -35.1446 -4.7670 -4.7670 2.0359 2.0359 4.5175 4.5175 4.5666 4.5666 9.0099 9.0099 10.6062 10.6062 18.2302 18.2302 18.8880 18.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -68.4909 -68.4909 -35.4319 -35.4319 -35.1442 -35.1442 -35.1429 -35.1429 -5.9174 -5.9174 3.9048 3.9048 5.6005 5.6005 5.6777 5.6777 11.7179 11.7179 13.0256 13.0256 13.6351 13.6351 14.9840 14.9840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1839 PWs) bands (ev): -68.4910 -68.4910 -35.4316 -35.4316 -35.1439 -35.1439 -35.1428 -35.1428 -6.0519 -6.0519 4.2773 4.2773 5.5101 5.5101 6.1143 6.1143 11.5999 11.5999 13.4164 13.4164 14.3321 14.3321 14.6765 14.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1833 PWs) bands (ev): -68.4908 -68.4908 -35.4327 -35.4327 -35.1453 -35.1453 -35.1435 -35.1435 -5.5598 -5.5598 3.1524 3.1524 4.7695 4.7695 5.5470 5.5470 12.0200 12.0200 12.6970 12.6970 13.3074 13.3074 15.3952 15.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4333 -35.4333 -35.1462 -35.1462 -35.1440 -35.1440 -5.1383 -5.1383 2.3134 2.3134 4.2323 4.2323 5.2343 5.2343 11.8422 11.8422 12.6049 12.6049 14.0157 14.0157 15.1976 15.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1467 -35.1467 -35.1442 -35.1442 -4.9369 -4.9369 1.9219 1.9219 4.0886 4.0886 5.0735 5.0735 11.7944 11.7944 12.3227 12.3227 14.6177 14.6177 15.6169 15.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1840 PWs) bands (ev): -68.4908 -68.4908 -35.4329 -35.4329 -35.1459 -35.1459 -35.1434 -35.1434 -5.4407 -5.4407 2.4723 2.4723 5.3052 5.3052 5.4361 5.4361 11.4986 11.4986 12.8400 12.8400 14.2630 14.2630 14.5189 14.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1831 PWs) bands (ev): -68.4908 -68.4908 -35.4325 -35.4325 -35.1454 -35.1454 -35.1432 -35.1432 -5.6050 -5.6050 2.9066 2.9066 5.0196 5.0196 5.8890 5.8890 11.8887 11.8887 13.3710 13.3710 13.8635 13.8635 14.3413 14.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1833 PWs) bands (ev): -68.4908 -68.4908 -35.4327 -35.4327 -35.1453 -35.1453 -35.1435 -35.1435 -5.5598 -5.5598 3.1524 3.1524 4.7695 4.7695 5.5470 5.5470 12.0200 12.0200 12.6970 12.6970 13.3074 13.3074 15.3952 15.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4331 -35.4331 -35.1458 -35.1458 -35.1439 -35.1439 -5.3213 -5.3213 2.8263 2.8263 4.7472 4.7472 5.0274 5.0274 10.7069 10.7069 11.8946 11.8946 14.8298 14.8298 16.0145 16.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1463 -35.1463 -35.1445 -35.1445 -5.0007 -5.0007 2.4710 2.4710 4.1856 4.1856 4.6363 4.6363 10.5714 10.5714 11.9663 11.9663 14.8427 14.8427 16.8620 16.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1817 PWs) bands (ev): -68.4907 -68.4907 -35.4339 -35.4339 -35.1465 -35.1465 -35.1449 -35.1449 -4.7941 -4.7941 2.4592 2.4592 3.3983 3.3983 4.4792 4.4792 10.9275 10.9275 13.1042 13.1042 14.5234 14.5234 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -68.4907 -68.4907 -35.4338 -35.4338 -35.1465 -35.1465 -35.1448 -35.1448 -4.8583 -4.8583 2.5210 2.5210 3.2351 3.2351 4.7742 4.7742 11.4697 11.4697 13.4107 13.4107 14.2532 14.2532 15.4179 15.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4333 -35.4333 -35.1462 -35.1462 -35.1440 -35.1440 -5.1383 -5.1383 2.3134 2.3134 4.2323 4.2323 5.2343 5.2343 11.8422 11.8422 12.6049 12.6049 14.0157 14.0157 15.1976 15.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4334 -35.4334 -35.1467 -35.1467 -35.1435 -35.1435 -5.0866 -5.0866 1.6344 1.6344 4.9913 4.9913 5.4328 5.4328 11.3849 11.3849 12.5319 12.5319 13.6848 13.6848 16.2539 16.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1811 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1465 -35.1465 -35.1435 -35.1435 -5.1690 -5.1690 1.8198 1.8198 4.8682 4.8682 5.6110 5.6110 11.5614 11.5614 12.7023 12.7023 13.5299 13.5299 16.0712 16.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4333 -35.4333 -35.1462 -35.1462 -35.1440 -35.1440 -5.1383 -5.1383 2.3134 2.3134 4.2323 4.2323 5.2343 5.2343 11.8422 11.8422 12.6049 12.6049 14.0157 14.0157 15.1976 15.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1463 -35.1463 -35.1445 -35.1445 -5.0007 -5.0007 2.4710 2.4710 4.1856 4.1856 4.6363 4.6363 10.5714 10.5714 11.9663 11.9663 14.8427 14.8427 16.8620 16.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -68.4906 -68.4906 -35.4339 -35.4339 -35.1467 -35.1467 -35.1447 -35.1447 -4.8313 -4.8313 2.2379 2.2379 4.0760 4.0760 4.6727 4.6727 9.5975 9.5975 11.3144 11.3144 16.9777 16.9777 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1798 PWs) bands (ev): -68.4906 -68.4906 -35.4340 -35.4340 -35.1467 -35.1467 -35.1449 -35.1449 -4.7436 -4.7436 2.2869 2.2869 3.9728 3.9728 4.1723 4.1723 10.0262 10.0262 11.7002 11.7002 16.2909 16.2909 16.8406 16.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1817 PWs) bands (ev): -68.4907 -68.4907 -35.4339 -35.4339 -35.1465 -35.1465 -35.1449 -35.1449 -4.7941 -4.7941 2.4592 2.4592 3.3983 3.3983 4.4792 4.4792 10.9275 10.9275 13.1042 13.1042 14.5234 14.5234 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1467 -35.1467 -35.1442 -35.1442 -4.9369 -4.9369 1.9219 1.9219 4.0886 4.0886 5.0735 5.0735 11.7944 11.7944 12.3227 12.3227 14.6177 14.6177 15.6169 15.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1809 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1465 -35.1465 -35.1443 -35.1443 -4.9692 -4.9692 2.1854 2.1854 4.0193 4.0193 5.0194 5.0194 10.6330 10.6330 12.9532 12.9532 15.0185 15.0185 15.1711 15.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1815 PWs) bands (ev): -68.4907 -68.4907 -35.4333 -35.4333 -35.1462 -35.1462 -35.1440 -35.1440 -5.1383 -5.1383 2.3134 2.3134 4.2323 4.2323 5.2343 5.2343 11.8422 11.8422 12.6049 12.6049 14.0157 14.0157 15.1976 15.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -68.4907 -68.4907 -35.4332 -35.4332 -35.1461 -35.1461 -35.1439 -35.1439 -5.2066 -5.2066 2.5269 2.5269 3.8950 3.8950 5.5910 5.5910 11.9022 11.9022 13.8068 13.8068 14.0901 14.0901 14.1682 14.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1817 PWs) bands (ev): -68.4907 -68.4907 -35.4339 -35.4339 -35.1465 -35.1465 -35.1449 -35.1449 -4.7941 -4.7941 2.4592 2.4592 3.3983 3.3983 4.4792 4.4792 10.9275 10.9275 13.1042 13.1042 14.5234 14.5234 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -68.4906 -68.4906 -35.4340 -35.4340 -35.1463 -35.1463 -35.1453 -35.1453 -4.7198 -4.7198 2.9835 2.9835 3.0149 3.0149 3.8670 3.8670 11.4758 11.4758 14.1443 14.1443 14.1644 14.1644 14.2842 14.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1814 PWs) bands (ev): -68.4907 -68.4907 -35.4337 -35.4337 -35.1466 -35.1466 -35.1444 -35.1444 -4.9153 -4.9153 2.1478 2.1478 3.5788 3.5788 5.2364 5.2364 11.0496 11.0496 13.6246 13.6246 14.5613 14.5613 15.4608 15.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -68.4907 -68.4907 -35.4336 -35.4336 -35.1467 -35.1467 -35.1442 -35.1442 -4.9369 -4.9369 1.9219 1.9219 4.0886 4.0886 5.0735 5.0735 11.7944 11.7944 12.3227 12.3227 14.6177 14.6177 15.6169 15.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1823 PWs) bands (ev): -68.4907 -68.4907 -35.4338 -35.4338 -35.1465 -35.1465 -35.1448 -35.1448 -4.8583 -4.8583 2.5210 2.5210 3.2351 3.2351 4.7742 4.7742 11.4697 11.4697 13.4107 13.4107 14.2532 14.2532 15.4179 15.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1817 PWs) bands (ev): -68.4907 -68.4907 -35.4339 -35.4339 -35.1465 -35.1465 -35.1449 -35.1449 -4.7941 -4.7941 2.4592 2.4592 3.3983 3.3983 4.4792 4.4792 10.9275 10.9275 13.1042 13.1042 14.5234 14.5234 15.9152 15.9152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1822 PWs) bands (ev): -68.4907 -68.4907 -35.4340 -35.4340 -35.1467 -35.1467 -35.1450 -35.1450 -4.7655 -4.7655 2.5340 2.5340 3.0421 3.0421 4.8619 4.8619 10.1352 10.1352 12.9100 12.9100 15.8912 15.8912 16.2822 16.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.9860 ev ! total energy = -147.86122541 Ry Harris-Foulkes estimate = -147.86122541 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.63400800 Ry hartree contribution = 52.29718592 Ry xc contribution = -22.81092130 Ry ewald contribution = -76.71348203 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file MgS.save init_run : 0.68s CPU 0.75s WALL ( 1 calls) electrons : 11.41s CPU 11.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.54s CPU 9.89s WALL ( 7 calls) sum_band : 1.69s CPU 1.74s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.14s CPU 0.14s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 975 calls) cegterg : 9.25s CPU 9.44s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 455 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 5.54s CPU 5.75s WALL ( 1728 calls) s_psi : 0.13s CPU 0.17s WALL ( 1728 calls) g_psi : 0.01s CPU 0.01s WALL ( 1208 calls) cdiaghg : 3.38s CPU 3.33s WALL ( 1598 calls) cegterg:over : 0.22s CPU 0.22s WALL ( 1208 calls) cegterg:upda : 0.17s CPU 0.17s WALL ( 1208 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 455 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1598 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1598 calls) cdiaghg:para : 0.22s CPU 0.24s WALL ( 3196 calls) Called by h_psi: h_psi:vloc : 5.18s CPU 5.32s WALL ( 1728 calls) h_psi:vnl : 0.36s CPU 0.42s WALL ( 1728 calls) add_vuspsi : 0.18s CPU 0.22s WALL ( 1728 calls) General routines calbec : 0.23s CPU 0.27s WALL ( 2183 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 5.70s CPU 5.86s WALL ( 137116 calls) interpolate : 0.00s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.82s CPU 2.99s WALL ( 137383 calls) PWSCF : 14.35s CPU 16.29s WALL This run was terminated on: 20:37: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=