Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:51 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 17 5 973 272 49 Max 40 18 6 975 287 52 Sum 1417 613 199 35053 9985 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8816 a.u. unit-cell volume = 230.4402 (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 = 47.0000 Ry charge density cutoff = 433.0000 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)= 6.881626 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 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 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 35053 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9985 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 24) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 80, 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) Initial potential from superposition of free atoms starting charge 15.99983, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 20.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 6.6 secs total energy = -96.68389369 Ry Harris-Foulkes estimate = -97.40140443 Ry estimated scf accuracy < 0.86523549 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.4 secs total energy = -96.51928481 Ry Harris-Foulkes estimate = -98.72217208 Ry estimated scf accuracy < 7.35295242 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.9 secs total energy = -97.26908019 Ry Harris-Foulkes estimate = -97.27573844 Ry estimated scf accuracy < 0.03003479 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.7 secs total energy = -97.28322160 Ry Harris-Foulkes estimate = -97.28374616 Ry estimated scf accuracy < 0.00192732 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13.3 secs total energy = -97.28384504 Ry Harris-Foulkes estimate = -97.28409983 Ry estimated scf accuracy < 0.00086456 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 1.3 total cpu time spent up to now is 14.4 secs total energy = -97.28399170 Ry Harris-Foulkes estimate = -97.28400794 Ry estimated scf accuracy < 0.00005646 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 2.9 total cpu time spent up to now is 15.9 secs total energy = -97.28400949 Ry Harris-Foulkes estimate = -97.28400956 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 4.2 total cpu time spent up to now is 18.1 secs total energy = -97.28401088 Ry Harris-Foulkes estimate = -97.28401089 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-10, avg # of iterations = 1.2 total cpu time spent up to now is 19.2 secs total energy = -97.28401087 Ry Harris-Foulkes estimate = -97.28401088 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 1.1 total cpu time spent up to now is 20.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -10.3658 -10.3658 4.5408 4.5408 4.5408 4.5408 4.8783 4.8783 4.9701 4.9701 4.9701 4.9701 5.4667 5.4667 5.7535 5.7535 6.0032 6.0032 6.0032 6.0032 20.6820 20.6820 21.0979 21.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 1267 PWs) bands (ev): -10.3168 -10.3168 3.8115 3.8115 4.0698 4.0698 4.2942 4.2942 4.9033 4.9033 5.1815 5.1815 5.8554 5.8554 6.4374 6.4374 6.5009 6.5009 6.6562 6.6562 19.2971 19.2971 20.7851 20.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 1260 PWs) bands (ev): -10.1961 -10.1961 2.7605 2.7605 3.4653 3.4653 3.6959 3.6959 5.1569 5.1569 5.4566 5.4566 6.1549 6.1549 7.2122 7.2122 7.3115 7.3115 8.1113 8.1113 16.3683 16.3683 19.4828 19.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1254 PWs) bands (ev): -10.0717 -10.0717 2.0432 2.0432 3.0534 3.0534 3.2818 3.2818 5.4749 5.4749 5.7131 5.7131 6.5062 6.5062 7.8544 7.8544 7.9437 7.9437 9.6519 9.6519 13.6467 13.6467 18.1098 18.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 1260 PWs) bands (ev): -10.0190 -10.0190 1.7884 1.7884 2.9096 2.9096 3.1371 3.1371 5.6223 5.6223 5.8213 5.8213 6.6738 6.6738 8.1070 8.1070 8.1872 8.1872 11.2502 11.2502 11.5993 11.5993 17.5857 17.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0510 ( 1267 PWs) bands (ev): -10.3168 -10.3168 3.8115 3.8115 4.0698 4.0698 4.2942 4.2942 4.9033 4.9033 5.1815 5.1815 5.8554 5.8554 6.4374 6.4374 6.5009 6.5009 6.6562 6.6562 19.2971 19.2971 20.7851 20.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 1267 PWs) bands (ev): -10.3036 -10.3036 3.4437 3.4437 4.4080 4.4080 4.4190 4.4190 4.8473 4.8473 5.2110 5.2110 5.9053 5.9053 5.9943 5.9943 6.1662 6.1662 7.4742 7.4742 19.4212 19.4212 20.4083 20.4083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 1269 PWs) bands (ev): -10.2144 -10.2144 2.8347 2.8347 3.8170 3.8170 4.0257 4.0257 4.9343 4.9343 5.4648 5.4648 6.0884 6.0884 6.6209 6.6209 6.7247 6.7247 8.5265 8.5265 17.1466 17.1466 19.2359 19.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 1257 PWs) bands (ev): -10.0994 -10.0994 2.3195 2.3195 3.2282 3.2282 3.5230 3.5230 5.2211 5.2211 5.6964 5.6964 6.4326 6.4326 7.3129 7.3129 7.5252 7.5252 9.6320 9.6320 14.5154 14.5154 17.9247 17.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.6634 ( 1246 PWs) bands (ev): -10.0261 -10.0261 2.0139 2.0139 2.9918 2.9918 3.2317 3.2317 5.5126 5.5126 5.7763 5.7763 6.6262 6.6262 7.7644 7.7644 7.9399 7.9399 11.0032 11.0032 12.3725 12.3725 17.1415 17.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.5103 ( 1250 PWs) bands (ev): -10.0401 -10.0401 2.0491 2.0491 3.0218 3.0218 3.2877 3.2877 5.4792 5.4792 5.7568 5.7568 6.5772 6.5772 7.4356 7.4356 8.1403 8.1403 10.6004 10.6004 12.9569 12.9569 17.1418 17.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.3572 ( 1261 PWs) bands (ev): -10.1326 -10.1326 2.4420 2.4420 3.2510 3.2510 3.6841 3.6841 5.1989 5.1989 5.6259 5.6259 6.3414 6.3414 6.7587 6.7587 7.8720 7.8720 9.1479 9.1479 15.3609 15.3609 17.8502 17.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1265 PWs) bands (ev): -10.2469 -10.2469 3.1020 3.1020 3.6734 3.6734 4.1544 4.1544 4.9940 4.9940 5.3981 5.3981 6.0716 6.0716 6.1786 6.1786 7.2283 7.2283 7.8038 7.8038 17.9282 17.9282 19.1336 19.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1260 PWs) bands (ev): -10.1961 -10.1961 2.7605 2.7605 3.4653 3.4653 3.6959 3.6959 5.1569 5.1569 5.4566 5.4566 6.1549 6.1549 7.2122 7.2122 7.3115 7.3115 8.1113 8.1113 16.3683 16.3683 19.4828 19.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1269 PWs) bands (ev): -10.2144 -10.2144 2.8347 2.8347 3.8170 3.8170 4.0257 4.0257 4.9343 4.9343 5.4648 5.4648 6.0884 6.0884 6.6209 6.6209 6.7247 6.7247 8.5265 8.5265 17.1466 17.1466 19.2359 19.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 1283 PWs) bands (ev): -10.1774 -10.1774 2.6756 2.6756 4.2319 4.2319 4.2766 4.2766 4.6606 4.6606 5.4507 5.4507 5.9506 5.9506 6.4092 6.4092 6.5895 6.5895 9.2567 9.2567 16.3889 16.3889 19.1088 19.1090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 1261 PWs) bands (ev): -10.1066 -10.1066 2.6125 2.6125 3.7301 3.7301 3.9696 3.9696 4.8294 4.8294 5.6336 5.6336 6.2635 6.2635 6.8160 6.8160 6.8590 6.8590 9.8192 9.8192 14.8472 14.8472 17.7289 17.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7144 ( 1247 PWs) bands (ev): -10.0429 -10.0429 2.6018 2.6018 3.2169 3.2169 3.5505 3.5505 5.1527 5.1527 5.6898 5.6898 6.5649 6.5649 7.1320 7.1320 7.3769 7.3769 10.4800 10.4800 13.6946 13.6946 16.3269 16.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6985 0.6985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1247 PWs) bands (ev): -10.0237 -10.0237 2.4058 2.4058 3.1571 3.1571 3.3861 3.3861 5.3853 5.3853 5.6418 5.6418 6.5818 6.5818 6.9376 6.9376 7.9167 7.9167 11.1476 11.1476 13.2399 13.2399 15.6150 15.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -10.0610 -10.0610 2.3040 2.3040 3.1267 3.1267 3.5932 3.5932 5.2683 5.2683 5.7271 5.7271 6.5512 6.5512 6.5836 6.5836 8.1285 8.1285 10.4276 10.4276 14.1822 14.1822 16.1092 16.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -10.1326 -10.1326 2.4420 2.4420 3.2510 3.2510 3.6841 3.6841 5.1989 5.1989 5.6259 5.6259 6.3414 6.3414 6.7587 6.7587 7.8720 7.8720 9.1479 9.1479 15.3609 15.3609 17.8502 17.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -10.0717 -10.0717 2.0432 2.0432 3.0534 3.0534 3.2818 3.2818 5.4749 5.4749 5.7131 5.7131 6.5062 6.5062 7.8544 7.8544 7.9436 7.9436 9.6519 9.6519 13.6467 13.6467 18.1098 18.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 1257 PWs) bands (ev): -10.0994 -10.0994 2.3195 2.3195 3.2282 3.2282 3.5230 3.5230 5.2211 5.2211 5.6964 5.6964 6.4326 6.4326 7.3129 7.3129 7.5252 7.5252 9.6320 9.6320 14.5154 14.5154 17.9247 17.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 1261 PWs) bands (ev): -10.1066 -10.1066 2.6125 2.6125 3.7301 3.7301 3.9696 3.9696 4.8294 4.8294 5.6336 5.6336 6.2635 6.2635 6.8160 6.8160 6.8590 6.8590 9.8192 9.8192 14.8472 14.8472 17.7289 17.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 1254 PWs) bands (ev): -10.0897 -10.0897 2.8743 2.8743 4.2598 4.2598 4.2872 4.2872 4.5106 4.5106 5.4112 5.4112 5.9977 5.9977 6.6264 6.6264 6.7902 6.7902 9.7477 9.7477 14.2625 14.2625 18.1313 18.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1244 PWs) bands (ev): -10.0591 -10.0591 3.1467 3.1467 3.7292 3.7292 4.0426 4.0426 4.7652 4.7652 5.4316 5.4316 6.3163 6.3163 6.7278 6.7278 6.8946 6.8946 9.8245 9.8245 13.9610 13.9610 17.0291 17.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.6124 ( 1250 PWs) bands (ev): -10.0319 -10.0319 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1131 5.1131 5.4787 5.4787 6.5679 6.5679 6.7671 6.7671 7.3555 7.3555 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -10.0237 -10.0237 2.4058 2.4058 3.1571 3.1571 3.3861 3.3861 5.3853 5.3853 5.6418 5.6418 6.5818 6.5818 6.9376 6.9376 7.9167 7.9167 11.1476 11.1476 13.2399 13.2399 15.6150 15.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -10.0401 -10.0401 2.0491 2.0491 3.0218 3.0218 3.2877 3.2877 5.4792 5.4792 5.7568 5.7568 6.5772 6.5772 7.4356 7.4356 8.1403 8.1403 10.6004 10.6004 12.9569 12.9569 17.1418 17.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 1260 PWs) bands (ev): -10.0190 -10.0190 1.7884 1.7884 2.9096 2.9096 3.1371 3.1371 5.6223 5.6223 5.8213 5.8213 6.6738 6.6738 8.1070 8.1070 8.1872 8.1872 11.2502 11.2502 11.5993 11.5993 17.5857 17.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 1246 PWs) bands (ev): -10.0261 -10.0261 2.0139 2.0139 2.9918 2.9918 3.2317 3.2317 5.5126 5.5126 5.7763 5.7763 6.6262 6.6262 7.7644 7.7644 7.9399 7.9399 11.0032 11.0032 12.3725 12.3725 17.1415 17.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 1247 PWs) bands (ev): -10.0429 -10.0429 2.6018 2.6018 3.2169 3.2169 3.5505 3.5505 5.1527 5.1527 5.6898 5.6898 6.5649 6.5649 7.1320 7.1320 7.3769 7.3769 10.4800 10.4800 13.6946 13.6946 16.3268 16.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6985 0.6985 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): -10.0591 -10.0591 3.1467 3.1467 3.7292 3.7292 4.0426 4.0426 4.7652 4.7652 5.4316 5.4316 6.3163 6.3163 6.7278 6.7278 6.8946 6.8946 9.8245 9.8245 13.9610 13.9610 17.0291 17.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 1234 PWs) bands (ev): -10.0656 -10.0656 3.3220 3.3220 4.2526 4.2526 4.3724 4.3724 4.4893 4.4893 5.1882 5.1882 6.0137 6.0137 6.5989 6.5989 6.8148 6.8148 9.4883 9.4883 13.7845 13.7845 17.8831 17.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1269 PWs) bands (ev): -10.2144 -10.2144 2.8347 2.8347 3.8170 3.8170 4.0257 4.0257 4.9343 4.9343 5.4648 5.4648 6.0884 6.0884 6.6209 6.6209 6.7247 6.7247 8.5265 8.5265 17.1466 17.1466 19.2359 19.2359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1265 PWs) bands (ev): -10.2469 -10.2469 3.1020 3.1020 3.6734 3.6734 4.1544 4.1544 4.9940 4.9940 5.3981 5.3981 6.0716 6.0716 6.1786 6.1786 7.2283 7.2283 7.8038 7.8038 17.9282 17.9282 19.1336 19.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1260 PWs) bands (ev): -10.1354 -10.1354 2.5356 2.5356 3.4794 3.4794 3.9029 3.9029 5.0302 5.0302 5.6204 5.6204 6.2354 6.2354 6.5516 6.5516 7.4047 7.4047 9.4484 9.4484 15.6387 15.6387 17.6085 17.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -10.0556 -10.0556 2.3773 2.3773 3.1740 3.1740 3.5442 3.5442 5.2464 5.2464 5.7167 5.7167 6.5058 6.5058 6.8818 6.8818 7.8309 7.8309 10.4428 10.4428 13.8810 13.8810 16.5492 16.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -10.0223 -10.0223 2.3295 2.3295 3.1059 3.1059 3.3262 3.3262 5.4321 5.4321 5.6816 5.6816 6.5879 6.5879 7.2185 7.2185 7.8219 7.8219 11.1940 11.1940 12.8561 12.8561 16.1955 16.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 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): -10.0994 -10.0994 2.3195 2.3195 3.2282 3.2282 3.5230 3.5230 5.2211 5.2211 5.6964 5.6964 6.4326 6.4326 7.3129 7.3129 7.5252 7.5252 9.6320 9.6320 14.5154 14.5154 17.9247 17.9247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.0510 ( 1261 PWs) bands (ev): -10.1326 -10.1326 2.4420 2.4420 3.2510 3.2510 3.6841 3.6841 5.1989 5.1989 5.6259 5.6259 6.3414 6.3414 6.7587 6.7587 7.8720 7.8720 9.1479 9.1479 15.3609 15.3609 17.8502 17.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -10.1354 -10.1354 2.5356 2.5356 3.4794 3.4794 3.9029 3.9029 5.0302 5.0302 5.6204 5.6204 6.2354 6.2354 6.5516 6.5516 7.4047 7.4047 9.4484 9.4484 15.6387 15.6387 17.6085 17.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1261 PWs) bands (ev): -10.1066 -10.1066 2.6125 2.6125 3.7301 3.7301 3.9696 3.9696 4.8294 4.8294 5.6336 5.6336 6.2635 6.2635 6.8160 6.8160 6.8590 6.8590 9.8192 9.8192 14.8472 14.8472 17.7289 17.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.8165 ( 1256 PWs) bands (ev): -10.0633 -10.0633 2.7957 2.7957 3.5175 3.5175 3.8248 3.8248 5.0101 5.0101 5.5610 5.5610 6.3258 6.3258 6.7504 6.7504 7.2233 7.2233 10.1302 10.1302 14.1815 14.1815 16.8317 16.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1246 PWs) bands (ev): -10.0305 -10.0305 2.8890 2.8890 3.2937 3.2937 3.5561 3.5561 5.2015 5.2015 5.5416 5.5416 6.4893 6.4893 6.8071 6.8071 7.3742 7.3742 10.6652 10.6652 14.1026 14.1026 15.6165 15.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.0272 -10.0272 2.6225 2.6225 3.2374 3.2374 3.4991 3.4991 5.2961 5.2961 5.5983 5.5983 6.5071 6.5071 6.7544 6.7544 7.6987 7.6987 10.9735 10.9735 13.9385 13.9385 15.3362 15.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -10.0556 -10.0556 2.3773 2.3773 3.1740 3.1740 3.5442 3.5442 5.2464 5.2464 5.7167 5.7167 6.5058 6.5058 6.8818 6.8818 7.8309 7.8309 10.4428 10.4428 13.8810 13.8810 16.5492 16.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -10.0261 -10.0261 2.0139 2.0139 2.9918 2.9918 3.2317 3.2317 5.5126 5.5126 5.7763 5.7763 6.6262 6.6262 7.7644 7.7644 7.9399 7.9399 11.0032 11.0032 12.3725 12.3725 17.1415 17.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -10.0401 -10.0401 2.0491 2.0491 3.0218 3.0218 3.2877 3.2877 5.4792 5.4792 5.7568 5.7568 6.5772 6.5772 7.4356 7.4356 8.1403 8.1403 10.6004 10.6004 12.9569 12.9569 17.1418 17.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1253 PWs) bands (ev): -10.0556 -10.0556 2.3773 2.3773 3.1740 3.1740 3.5442 3.5442 5.2464 5.2464 5.7167 5.7167 6.5058 6.5058 6.8818 6.8818 7.8309 7.8309 10.4428 10.4428 13.8810 13.8810 16.5492 16.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -10.0633 -10.0633 2.7957 2.7957 3.5175 3.5175 3.8248 3.8248 5.0101 5.0101 5.5610 5.5610 6.3258 6.3258 6.7504 6.7504 7.2233 7.2233 10.1302 10.1302 14.1815 14.1815 16.8317 16.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1244 PWs) bands (ev): -10.0591 -10.0591 3.1467 3.1467 3.7292 3.7292 4.0426 4.0426 4.7652 4.7652 5.4316 5.4316 6.3163 6.3163 6.7278 6.7278 6.8946 6.8946 9.8245 9.8245 13.9610 13.9610 17.0291 17.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.3062 ( 1250 PWs) bands (ev): -10.0457 -10.0457 3.3017 3.3017 3.5392 3.5392 3.8215 3.8215 5.0024 5.0024 5.3478 5.3478 6.3302 6.3302 6.7137 6.7137 7.0219 7.0219 10.0368 10.0368 14.0475 14.0475 16.6063 16.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1246 PWs) bands (ev): -10.0305 -10.0305 2.8890 2.8890 3.2937 3.2937 3.5561 3.5561 5.2015 5.2015 5.5416 5.5416 6.4893 6.4893 6.8071 6.8071 7.3742 7.3742 10.6652 10.6652 14.1026 14.1026 15.6165 15.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.0223 -10.0223 2.3295 2.3295 3.1059 3.1059 3.3262 3.3262 5.4321 5.4321 5.6816 5.6816 6.5879 6.5879 7.2185 7.2185 7.8219 7.8219 11.1940 11.1940 12.8561 12.8561 16.1955 16.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1247 PWs) bands (ev): -10.0429 -10.0429 2.6018 2.6018 3.2169 3.2169 3.5505 3.5505 5.1527 5.1527 5.6898 5.6898 6.5649 6.5649 7.1320 7.1320 7.3769 7.3769 10.4800 10.4800 13.6946 13.6946 16.3269 16.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6985 0.6985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1253 PWs) bands (ev): -10.0556 -10.0556 2.3773 2.3773 3.1740 3.1740 3.5442 3.5442 5.2464 5.2464 5.7167 5.7167 6.5058 6.5058 6.8818 6.8818 7.8309 7.8309 10.4428 10.4428 13.8810 13.8810 16.5492 16.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -10.0610 -10.0610 2.3040 2.3040 3.1267 3.1267 3.5932 3.5932 5.2683 5.2683 5.7271 5.7271 6.5512 6.5512 6.5836 6.5836 8.1285 8.1285 10.4276 10.4276 14.1822 14.1822 16.1092 16.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -10.0305 -10.0305 2.8890 2.8890 3.2937 3.2937 3.5561 3.5561 5.2015 5.2015 5.5416 5.5416 6.4893 6.4893 6.8071 6.8071 7.3742 7.3742 10.6652 10.6652 14.1026 14.1026 15.6165 15.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.0255 -10.0255 3.0032 3.0032 3.4208 3.4208 3.5085 3.5085 5.1953 5.1953 5.5256 5.5256 6.3821 6.3821 6.7302 6.7302 7.2588 7.2588 10.8059 10.8059 14.6453 14.6453 15.3543 15.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.0510 ( 1247 PWs) bands (ev): -10.0237 -10.0237 2.4058 2.4058 3.1571 3.1571 3.3861 3.3861 5.3853 5.3853 5.6418 5.6418 6.5818 6.5818 6.9376 6.9376 7.9167 7.9167 11.1476 11.1476 13.2399 13.2399 15.6150 15.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1244 PWs) bands (ev): -10.0223 -10.0223 2.3295 2.3295 3.1059 3.1059 3.3262 3.3262 5.4321 5.4321 5.6816 5.6816 6.5879 6.5879 7.2185 7.2185 7.8219 7.8219 11.1940 11.1940 12.8561 12.8561 16.1955 16.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 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): -10.0272 -10.0272 2.6225 2.6225 3.2374 3.2374 3.4991 3.4991 5.2961 5.2961 5.5983 5.5983 6.5071 6.5071 6.7543 6.7543 7.6987 7.6987 10.9735 10.9735 13.9385 13.9385 15.3362 15.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1246 PWs) bands (ev): -10.0305 -10.0305 2.8890 2.8890 3.2937 3.2937 3.5561 3.5561 5.2015 5.2015 5.5416 5.5416 6.4893 6.4893 6.8071 6.8071 7.3742 7.3742 10.6652 10.6652 14.1026 14.1026 15.6165 15.6165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -10.0319 -10.0319 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1131 5.1131 5.4787 5.4787 6.5679 6.5679 6.7671 6.7671 7.3555 7.3555 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.1434 ev ! total energy = -97.28401087 Ry Harris-Foulkes estimate = -97.28401088 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.39676279 Ry hartree contribution = 15.19265517 Ry xc contribution = -30.57241032 Ry ewald contribution = -77.50742933 Ry smearing contrib. (-TS) = -0.00006360 Ry convergence has been achieved in 10 iterations Writing output data file PtO.save init_run : 0.50s CPU 0.80s WALL ( 1 calls) electrons : 14.68s CPU 17.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.41s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.30s CPU 12.73s WALL ( 10 calls) sum_band : 2.11s CPU 2.18s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.22s CPU 0.24s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 1365 calls) cegterg : 11.90s CPU 12.23s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.69s WALL ( 650 calls) addusdens : 0.12s CPU 0.13s WALL ( 10 calls) Called by *egterg: h_psi : 6.29s CPU 6.46s WALL ( 2460 calls) s_psi : 0.22s CPU 0.23s WALL ( 2460 calls) g_psi : 0.02s CPU 0.01s WALL ( 1745 calls) cdiaghg : 4.88s CPU 4.95s WALL ( 2395 calls) cegterg:over : 0.30s CPU 0.31s WALL ( 1745 calls) cegterg:upda : 0.21s CPU 0.23s WALL ( 1745 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 651 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 2395 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 2395 calls) cdiaghg:para : 0.32s CPU 0.36s WALL ( 4790 calls) Called by h_psi: h_psi:vloc : 5.76s CPU 5.89s WALL ( 2460 calls) h_psi:vnl : 0.52s CPU 0.56s WALL ( 2460 calls) add_vuspsi : 0.30s CPU 0.30s WALL ( 2460 calls) General routines calbec : 0.32s CPU 0.34s WALL ( 3110 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.00s CPU 0.00s WALL ( 84 calls) fftw : 6.16s CPU 6.39s WALL ( 197588 calls) interpolate : 0.03s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 4.02s CPU 4.11s WALL ( 197997 calls) PWSCF : 17.31s CPU 22.29s WALL This run was terminated on: 21: 2:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=