Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 16 5 619 268 49 Max 30 17 6 624 282 52 Sum 1045 595 199 22419 9841 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8725 a.u. unit-cell volume = 229.5286 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.872540 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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) O 6.00 15.99940 O( 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: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 20) NL pseudopotentials 0.03 Mb ( 41, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 620) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 82, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 11.99997, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 3.8 secs total energy = -52.64338053 Ry Harris-Foulkes estimate = -53.05007097 Ry estimated scf accuracy < 0.50065088 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.6 total cpu time spent up to now is 5.4 secs total energy = -52.56741283 Ry Harris-Foulkes estimate = -53.89785432 Ry estimated scf accuracy < 4.69595510 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 2.8 total cpu time spent up to now is 6.7 secs total energy = -52.99172945 Ry Harris-Foulkes estimate = -52.99067717 Ry estimated scf accuracy < 0.05014762 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 2.7 total cpu time spent up to now is 8.0 secs total energy = -53.00050363 Ry Harris-Foulkes estimate = -52.99933655 Ry estimated scf accuracy < 0.04106304 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -53.01544043 Ry Harris-Foulkes estimate = -53.00071911 Ry estimated scf accuracy < 0.05130587 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs total energy = -53.02957599 Ry Harris-Foulkes estimate = -53.02156119 Ry estimated scf accuracy < 0.21511141 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.8 secs total energy = -53.00795353 Ry Harris-Foulkes estimate = -53.03077950 Ry estimated scf accuracy < 0.29016907 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.8 secs total energy = -52.95858062 Ry Harris-Foulkes estimate = -53.01099233 Ry estimated scf accuracy < 0.13903501 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.2 secs total energy = -52.99044646 Ry Harris-Foulkes estimate = -53.01026508 Ry estimated scf accuracy < 0.11843987 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 14.2 secs total energy = -52.99171404 Ry Harris-Foulkes estimate = -52.99543339 Ry estimated scf accuracy < 0.01671423 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.3 secs total energy = -52.99484797 Ry Harris-Foulkes estimate = -52.99475630 Ry estimated scf accuracy < 0.00023827 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 4.7 total cpu time spent up to now is 17.2 secs total energy = -52.99453044 Ry Harris-Foulkes estimate = -52.99501298 Ry estimated scf accuracy < 0.00228497 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 2.6 total cpu time spent up to now is 18.4 secs total energy = -52.99475393 Ry Harris-Foulkes estimate = -52.99475232 Ry estimated scf accuracy < 0.00003790 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 2.9 total cpu time spent up to now is 19.7 secs total energy = -52.99477070 Ry Harris-Foulkes estimate = -52.99476674 Ry estimated scf accuracy < 0.00002470 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.3 total cpu time spent up to now is 20.7 secs total energy = -52.99478727 Ry Harris-Foulkes estimate = -52.99477197 Ry estimated scf accuracy < 0.00004249 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -52.99478584 Ry Harris-Foulkes estimate = -52.99479106 Ry estimated scf accuracy < 0.00012145 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22.8 secs total energy = -52.99478566 Ry Harris-Foulkes estimate = -52.99478626 Ry estimated scf accuracy < 0.00010383 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.7 secs total energy = -52.99477955 Ry Harris-Foulkes estimate = -52.99478600 Ry estimated scf accuracy < 0.00010755 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.6 secs total energy = -52.99478909 Ry Harris-Foulkes estimate = -52.99478053 Ry estimated scf accuracy < 0.00006425 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 25.6 secs total energy = -52.99479165 Ry Harris-Foulkes estimate = -52.99478943 Ry estimated scf accuracy < 0.00009094 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.5 secs total energy = -52.99480195 Ry Harris-Foulkes estimate = -52.99479188 Ry estimated scf accuracy < 0.00009968 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 27.4 secs total energy = -52.99488689 Ry Harris-Foulkes estimate = -52.99480225 Ry estimated scf accuracy < 0.00013000 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.0 total cpu time spent up to now is 28.9 secs total energy = -52.99473743 Ry Harris-Foulkes estimate = -52.99490151 Ry estimated scf accuracy < 0.00048574 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.0 total cpu time spent up to now is 30.4 secs total energy = -52.99476463 Ry Harris-Foulkes estimate = -52.99477191 Ry estimated scf accuracy < 0.00002525 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 31.4 secs total energy = -52.99476413 Ry Harris-Foulkes estimate = -52.99476555 Ry estimated scf accuracy < 0.00000476 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 2.9 total cpu time spent up to now is 32.7 secs total energy = -52.99476530 Ry Harris-Foulkes estimate = -52.99476530 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.6 total cpu time spent up to now is 34.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -14.3380 -14.3380 -8.0730 -8.0730 0.6728 0.6728 0.7225 0.7225 0.7225 0.7225 4.2730 4.2730 4.3736 4.3736 4.3736 4.3736 13.2461 13.2461 13.5178 13.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1260 PWs) bands (ev): -14.2569 -14.2569 -8.1721 -8.1721 0.7063 0.7063 0.7529 0.7529 0.7606 0.7606 3.9066 3.9066 4.0926 4.0926 4.1472 4.1472 13.1421 13.1421 13.8394 13.8397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1257 PWs) bands (ev): -14.0482 -14.0482 -8.4254 -8.4254 0.8037 0.8037 0.8597 0.8597 0.8787 0.8787 3.0097 3.0097 3.5464 3.5464 3.6080 3.6080 12.7278 12.7278 14.6498 14.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1254 PWs) bands (ev): -13.8169 -13.8169 -8.7030 -8.7030 0.9865 0.9865 1.0396 1.0396 1.0579 1.0579 2.1329 2.1329 2.9814 2.9814 3.0458 3.0458 12.6264 12.6264 15.5055 15.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1224 PWs) bands (ev): -13.7127 -13.7127 -8.8268 -8.8268 1.1437 1.1437 1.1669 1.1669 1.2172 1.2172 1.6463 1.6463 2.7200 2.7200 2.7873 2.7873 12.6512 12.6512 15.8643 15.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1260 PWs) bands (ev): -14.2569 -14.2569 -8.1721 -8.1721 0.7063 0.7063 0.7529 0.7529 0.7606 0.7606 3.9066 3.9066 4.0926 4.0926 4.1472 4.1472 13.1421 13.1421 13.8395 13.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1259 PWs) bands (ev): -14.2318 -14.2318 -8.1879 -8.1879 0.5049 0.5049 0.5389 0.5389 1.1790 1.1790 3.2478 3.2478 4.3369 4.3369 4.4006 4.4006 12.7018 12.7018 13.8832 13.8832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -14.0708 -14.0708 -8.3483 -8.3483 0.3838 0.3838 0.4306 0.4306 1.4194 1.4194 2.4715 2.4715 4.1057 4.1057 4.2040 4.2040 12.3255 12.3255 14.3272 14.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -13.8514 -13.8514 -8.5767 -8.5767 0.3177 0.3177 0.5005 0.5005 1.0310 1.0310 2.4162 2.4162 3.5950 3.5950 3.7375 3.7375 12.4461 12.4461 14.8511 14.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1237 PWs) bands (ev): -13.7043 -13.7043 -8.7363 -8.7363 0.1265 0.1265 0.7543 0.7543 0.8796 0.8796 2.3377 2.3377 3.2067 3.2067 3.4623 3.4623 12.7781 12.7781 15.1034 15.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0579 0.0579 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1243 PWs) bands (ev): -13.7358 -13.7358 -8.7121 -8.7121 -0.0577 -0.0577 1.0900 1.0900 1.2892 1.2892 1.9113 1.9113 2.8557 2.8557 3.8260 3.8260 12.8870 12.8870 15.0921 15.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1257 PWs) bands (ev): -13.9220 -13.9220 -8.5254 -8.5254 0.0183 0.0183 1.2059 1.2059 1.3989 1.3989 2.1361 2.1361 2.9736 2.9736 4.2324 4.2324 12.8211 12.8211 14.7300 14.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1265 PWs) bands (ev): -14.1349 -14.1349 -8.3052 -8.3052 0.3175 0.3175 1.0073 1.0073 1.0425 1.0425 3.0981 3.0981 3.5379 3.5379 4.3920 4.3920 12.9286 12.9286 14.0349 14.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1257 PWs) bands (ev): -14.0482 -14.0482 -8.4254 -8.4254 0.8037 0.8037 0.8597 0.8597 0.8787 0.8787 3.0097 3.0097 3.5464 3.5464 3.6080 3.6080 12.7278 12.7278 14.6498 14.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1257 PWs) bands (ev): -14.0708 -14.0708 -8.3483 -8.3483 0.3838 0.3838 0.4306 0.4306 1.4194 1.4194 2.4715 2.4715 4.1057 4.1057 4.2040 4.2040 12.3255 12.3255 14.3272 14.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1283 PWs) bands (ev): -13.9790 -13.9790 -8.3390 -8.3390 0.0888 0.0888 0.1225 0.1225 0.6799 0.6799 2.8297 2.8297 4.4485 4.4485 4.5108 4.5108 11.4308 11.4308 14.8628 14.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -13.8193 -13.8193 -8.4053 -8.4053 -0.3203 -0.3203 -0.0037 -0.0037 0.0409 0.0409 3.4274 3.4274 4.3043 4.3043 4.3746 4.3746 11.3221 11.3221 15.3264 15.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4438 0.4438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1240 PWs) bands (ev): -13.6820 -13.6820 -8.5095 -8.5095 -0.9039 -0.9039 0.0935 0.0935 0.1554 0.1554 3.4650 3.4650 3.9461 3.9461 4.2478 4.2478 12.0104 12.0104 15.3377 15.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1245 PWs) bands (ev): -13.6555 -13.6555 -8.5877 -8.5877 -1.0197 -1.0197 0.4478 0.4478 0.5397 0.5397 2.8467 2.8467 3.4130 3.4130 4.5163 4.5163 13.1141 13.1141 14.4449 14.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6979 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1243 PWs) bands (ev): -13.7585 -13.7585 -8.5928 -8.5928 -0.6677 -0.6677 1.0303 1.0303 1.1177 1.1177 2.1528 2.1528 2.9528 2.9528 4.5725 4.5725 13.4243 13.4243 14.2407 14.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1257 PWs) bands (ev): -13.9220 -13.9220 -8.5254 -8.5254 0.0183 0.0183 1.2059 1.2059 1.3989 1.3989 2.1361 2.1361 2.9736 2.9736 4.2324 4.2324 12.8211 12.8211 14.7300 14.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1254 PWs) bands (ev): -13.8169 -13.8169 -8.7030 -8.7030 0.9865 0.9865 1.0396 1.0396 1.0579 1.0579 2.1329 2.1329 2.9814 2.9814 3.0458 3.0458 12.6264 12.6264 15.5053 15.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1257 PWs) bands (ev): -13.8514 -13.8514 -8.5767 -8.5767 0.3177 0.3177 0.5005 0.5005 1.0310 1.0310 2.4162 2.4162 3.5950 3.5950 3.7375 3.7375 12.4461 12.4461 14.8511 14.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -13.8193 -13.8193 -8.4053 -8.4053 -0.3203 -0.3203 -0.0037 -0.0037 0.0409 0.0409 3.4274 3.4274 4.3043 4.3043 4.3746 4.3746 11.3221 11.3221 15.3264 15.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4438 0.4438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1250 PWs) bands (ev): -13.7389 -13.7389 -8.2770 -8.2770 -1.2096 -1.2096 -0.2920 -0.2920 -0.2586 -0.2586 4.2244 4.2244 4.6038 4.6038 4.6643 4.6643 10.5489 10.5489 15.1660 15.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1244 PWs) bands (ev): -13.6573 -13.6573 -8.2679 -8.2679 -1.7094 -1.7094 -0.3130 -0.3130 -0.2672 -0.2672 4.3602 4.3602 4.5079 4.5079 4.7283 4.7283 10.7606 10.7606 15.3054 15.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1250 PWs) bands (ev): -13.6229 -13.6229 -8.3981 -8.3981 -1.6324 -1.6324 -0.0879 -0.0879 0.0153 0.0153 3.7245 3.7245 4.0505 4.0505 4.8068 4.8068 11.8197 11.8197 15.6351 15.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1245 PWs) bands (ev): -13.6555 -13.6555 -8.5877 -8.5877 -1.0197 -1.0197 0.4478 0.4478 0.5397 0.5397 2.8467 2.8467 3.4130 3.4130 4.5163 4.5163 13.1141 13.1141 14.4449 14.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6979 0.6979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1243 PWs) bands (ev): -13.7358 -13.7358 -8.7121 -8.7121 -0.0577 -0.0577 1.0900 1.0900 1.2892 1.2892 1.9113 1.9113 2.8557 2.8557 3.8260 3.8260 12.8870 12.8870 15.0921 15.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1224 PWs) bands (ev): -13.7127 -13.7127 -8.8268 -8.8268 1.1437 1.1437 1.1669 1.1669 1.2172 1.2172 1.6463 1.6463 2.7200 2.7200 2.7873 2.7873 12.6512 12.6512 15.8644 15.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1237 PWs) bands (ev): -13.7043 -13.7043 -8.7363 -8.7363 0.1265 0.1265 0.7543 0.7543 0.8796 0.8796 2.3377 2.3377 3.2067 3.2067 3.4623 3.4623 12.7781 12.7781 15.1034 15.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0579 0.0579 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1240 PWs) bands (ev): -13.6820 -13.6820 -8.5095 -8.5095 -0.9039 -0.9039 0.0935 0.0935 0.1554 0.1554 3.4650 3.4650 3.9461 3.9461 4.2478 4.2478 12.0104 12.0104 15.3377 15.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1244 PWs) bands (ev): -13.6573 -13.6573 -8.2679 -8.2679 -1.7094 -1.7094 -0.3130 -0.3130 -0.2672 -0.2672 4.3602 4.3602 4.5079 4.5079 4.7283 4.7283 10.7606 10.7606 15.3054 15.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1234 PWs) bands (ev): -13.6464 -13.6464 -8.1621 -8.1621 -2.0142 -2.0142 -0.4405 -0.4405 -0.4071 -0.4071 4.6749 4.6749 4.7373 4.7373 4.9122 4.9122 10.2432 10.2432 14.9195 14.9195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1257 PWs) bands (ev): -14.0708 -14.0708 -8.3483 -8.3483 0.3838 0.3838 0.4306 0.4306 1.4194 1.4194 2.4715 2.4715 4.1057 4.1057 4.2040 4.2040 12.3255 12.3255 14.3272 14.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1265 PWs) bands (ev): -14.1349 -14.1349 -8.3052 -8.3052 0.3175 0.3175 1.0073 1.0073 1.0425 1.0425 3.0981 3.0981 3.5379 3.5379 4.3920 4.3920 12.9286 12.9286 14.0349 14.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1260 PWs) bands (ev): -13.9089 -13.9089 -8.4564 -8.4564 -0.1383 -0.1383 0.5565 0.5565 0.9313 0.9313 2.6043 2.6043 3.6263 3.6263 4.4921 4.4921 12.1497 12.1497 14.7908 14.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -13.7359 -13.7359 -8.5718 -8.5718 -0.4843 -0.4843 0.0170 0.0170 1.1141 1.1141 2.5683 2.5683 3.5168 3.5168 4.3890 4.3890 12.6169 12.6169 14.6956 14.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1244 PWs) bands (ev): -13.6605 -13.6605 -8.6223 -8.6223 -0.5769 -0.5769 -0.2820 -0.2820 1.3731 1.3731 2.2524 2.2524 3.8192 3.8192 4.1439 4.1439 13.1251 13.1251 14.2696 14.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -13.8514 -13.8514 -8.5767 -8.5767 0.3177 0.3177 0.5005 0.5005 1.0310 1.0310 2.4162 2.4162 3.5950 3.5950 3.7375 3.7375 12.4461 12.4461 14.8511 14.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -13.9220 -13.9220 -8.5254 -8.5254 0.0183 0.0183 1.2059 1.2059 1.3989 1.3989 2.1361 2.1361 2.9736 2.9736 4.2324 4.2324 12.8211 12.8211 14.7300 14.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1260 PWs) bands (ev): -13.9089 -13.9089 -8.4564 -8.4564 -0.1383 -0.1383 0.5565 0.5565 0.9313 0.9313 2.6043 2.6043 3.6263 3.6263 4.4921 4.4921 12.1497 12.1497 14.7908 14.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -13.8193 -13.8193 -8.4053 -8.4053 -0.3203 -0.3203 -0.0037 -0.0037 0.0409 0.0409 3.4274 3.4274 4.3043 4.3043 4.3746 4.3746 11.3221 11.3221 15.3264 15.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4438 0.4438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1240 PWs) bands (ev): -13.7031 -13.7031 -8.3920 -8.3920 -1.0483 -1.0483 -0.5492 -0.5492 0.3647 0.3647 3.6339 3.6339 4.2611 4.2611 4.6354 4.6354 11.3975 11.3975 15.5815 15.5815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1240 PWs) bands (ev): -13.6288 -13.6288 -8.4296 -8.4296 -1.3561 -1.3561 -0.7695 -0.7695 0.8789 0.8789 2.9771 2.9771 4.4787 4.4787 4.6374 4.6374 12.2925 12.2925 14.7256 14.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -13.6427 -13.6427 -8.5071 -8.5071 -1.1318 -1.1318 -0.5862 -0.5862 1.3656 1.3656 2.3795 2.3795 4.0626 4.0626 4.6974 4.6974 13.4875 13.4875 13.6053 13.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1249 PWs) bands (ev): -13.7359 -13.7359 -8.5718 -8.5718 -0.4843 -0.4843 0.0170 0.0170 1.1141 1.1141 2.5683 2.5683 3.5168 3.5168 4.3890 4.3890 12.6169 12.6169 14.6956 14.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1237 PWs) bands (ev): -13.7043 -13.7043 -8.7363 -8.7363 0.1265 0.1265 0.7543 0.7543 0.8796 0.8796 2.3377 2.3377 3.2067 3.2067 3.4623 3.4623 12.7781 12.7781 15.1034 15.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0579 0.0579 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1243 PWs) bands (ev): -13.7358 -13.7358 -8.7121 -8.7121 -0.0577 -0.0577 1.0900 1.0900 1.2892 1.2892 1.9113 1.9113 2.8557 2.8557 3.8260 3.8260 12.8870 12.8870 15.0921 15.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1249 PWs) bands (ev): -13.7359 -13.7359 -8.5718 -8.5718 -0.4843 -0.4843 0.0170 0.0170 1.1141 1.1141 2.5683 2.5683 3.5168 3.5168 4.3890 4.3890 12.6169 12.6169 14.6956 14.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1240 PWs) bands (ev): -13.7031 -13.7031 -8.3920 -8.3920 -1.0483 -1.0483 -0.5492 -0.5492 0.3647 0.3647 3.6339 3.6339 4.2611 4.2611 4.6354 4.6354 11.3975 11.3975 15.5815 15.5815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1244 PWs) bands (ev): -13.6573 -13.6573 -8.2679 -8.2679 -1.7094 -1.7094 -0.3130 -0.3130 -0.2672 -0.2672 4.3602 4.3602 4.5079 4.5079 4.7283 4.7283 10.7606 10.7606 15.3054 15.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1242 PWs) bands (ev): -13.6269 -13.6269 -8.2789 -8.2789 -1.8213 -1.8213 -0.7082 -0.7082 0.2205 0.2205 3.8433 3.8433 4.7021 4.7021 4.8609 4.8609 11.1271 11.1271 15.3964 15.3964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1240 PWs) bands (ev): -13.6288 -13.6288 -8.4296 -8.4296 -1.3561 -1.3561 -0.7695 -0.7695 0.8789 0.8789 2.9771 2.9771 4.4787 4.4787 4.6374 4.6374 12.2925 12.2925 14.7256 14.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -13.6605 -13.6605 -8.6223 -8.6223 -0.5769 -0.5769 -0.2820 -0.2820 1.3731 1.3731 2.2524 2.2524 3.8192 3.8192 4.1439 4.1439 13.1251 13.1251 14.2696 14.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -13.6820 -13.6820 -8.5095 -8.5095 -0.9039 -0.9039 0.0935 0.0935 0.1554 0.1554 3.4650 3.4650 3.9461 3.9461 4.2478 4.2478 12.0104 12.0104 15.3377 15.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0481 0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1249 PWs) bands (ev): -13.7359 -13.7359 -8.5718 -8.5718 -0.4843 -0.4843 0.0170 0.0170 1.1141 1.1141 2.5683 2.5683 3.5168 3.5168 4.3890 4.3890 12.6169 12.6169 14.6956 14.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1243 PWs) bands (ev): -13.7585 -13.7585 -8.5928 -8.5928 -0.6677 -0.6677 1.0303 1.0303 1.1177 1.1177 2.1528 2.1528 2.9528 2.9528 4.5725 4.5725 13.4243 13.4243 14.2407 14.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1240 PWs) bands (ev): -13.6288 -13.6288 -8.4296 -8.4296 -1.3561 -1.3561 -0.7695 -0.7695 0.8789 0.8789 2.9771 2.9771 4.4787 4.4787 4.6374 4.6374 12.2925 12.2925 14.7256 14.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -13.6070 -13.6070 -8.3907 -8.3907 -1.3149 -1.3149 -1.3025 -1.3025 1.4227 1.4227 2.4496 2.4496 4.7464 4.7464 4.7680 4.7680 13.3517 13.3517 13.3614 13.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1245 PWs) bands (ev): -13.6555 -13.6555 -8.5877 -8.5877 -1.0197 -1.0197 0.4478 0.4478 0.5397 0.5397 2.8467 2.8467 3.4130 3.4130 4.5163 4.5163 13.1141 13.1141 14.4449 14.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6978 0.6978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1244 PWs) bands (ev): -13.6605 -13.6605 -8.6223 -8.6223 -0.5769 -0.5769 -0.2820 -0.2820 1.3731 1.3731 2.2524 2.2524 3.8192 3.8192 4.1439 4.1439 13.1251 13.1251 14.2696 14.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1243 PWs) bands (ev): -13.6427 -13.6427 -8.5071 -8.5071 -1.1318 -1.1318 -0.5862 -0.5862 1.3656 1.3656 2.3795 2.3795 4.0626 4.0626 4.6974 4.6974 13.4875 13.4875 13.6053 13.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -13.6288 -13.6288 -8.4296 -8.4296 -1.3561 -1.3561 -0.7695 -0.7695 0.8789 0.8789 2.9771 2.9771 4.4787 4.4787 4.6374 4.6374 12.2925 12.2925 14.7256 14.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -13.6229 -13.6229 -8.3981 -8.3981 -1.6324 -1.6324 -0.0879 -0.0879 0.0153 0.0153 3.7245 3.7245 4.0505 4.0505 4.8068 4.8068 11.8197 11.8197 15.6351 15.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4244 ev ! total energy = -52.99476531 Ry Harris-Foulkes estimate = -52.99476531 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.68696551 Ry hartree contribution = 10.60083332 Ry xc contribution = -11.87114152 Ry ewald contribution = -42.03732920 Ry smearing contrib. (-TS) = -0.00016242 Ry convergence has been achieved in 27 iterations Writing output data file SO.save init_run : 0.41s CPU 0.48s WALL ( 1 calls) electrons : 31.19s CPU 32.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.34s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 25.36s CPU 26.55s WALL ( 27 calls) sum_band : 5.21s CPU 5.33s WALL ( 27 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 28 calls) v_h : 0.00s CPU 0.01s WALL ( 28 calls) v_xc : 0.06s CPU 0.06s WALL ( 28 calls) newd : 0.47s CPU 0.49s WALL ( 28 calls) mix_rho : 0.04s CPU 0.04s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 3575 calls) cegterg : 24.47s CPU 25.18s WALL ( 1755 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.84s WALL ( 1755 calls) addusdens : 0.23s CPU 0.24s WALL ( 27 calls) Called by *egterg: h_psi : 13.68s CPU 14.11s WALL ( 5650 calls) s_psi : 0.45s CPU 0.46s WALL ( 5650 calls) g_psi : 0.02s CPU 0.03s WALL ( 3830 calls) cdiaghg : 8.80s CPU 9.06s WALL ( 5585 calls) cegterg:over : 0.44s CPU 0.51s WALL ( 3830 calls) cegterg:upda : 0.45s CPU 0.44s WALL ( 3830 calls) cegterg:last : 0.22s CPU 0.21s WALL ( 1755 calls) cdiaghg:chol : 0.55s CPU 0.55s WALL ( 5585 calls) cdiaghg:inve : 0.13s CPU 0.12s WALL ( 5585 calls) cdiaghg:para : 0.64s CPU 0.70s WALL ( 11170 calls) Called by h_psi: h_psi:vloc : 12.61s CPU 12.94s WALL ( 5650 calls) h_psi:vnl : 1.05s CPU 1.15s WALL ( 5650 calls) add_vuspsi : 0.54s CPU 0.60s WALL ( 5650 calls) General routines calbec : 0.69s CPU 0.72s WALL ( 7405 calls) fft : 0.12s CPU 0.13s WALL ( 852 calls) ffts : 0.01s CPU 0.01s WALL ( 220 calls) fftw : 14.24s CPU 14.62s WALL ( 403968 calls) interpolate : 0.06s CPU 0.05s WALL ( 220 calls) Parallel routines fft_scatter : 7.75s CPU 7.87s WALL ( 405040 calls) PWSCF : 33.47s CPU 36.97s WALL This run was terminated on: 21: 3: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=