Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24:42 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 31 19 5 682 334 55 Max 33 20 6 684 353 59 Sum 1123 703 211 24597 12339 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.1449 a.u. unit-cell volume = 257.9093 (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 = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.144865 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 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: 24597 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12339 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.03 Mb ( 46, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 684) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.98117, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 5.2 secs total energy = -107.58930675 Ry Harris-Foulkes estimate = -107.81139142 Ry estimated scf accuracy < 0.28731865 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 3.1 total cpu time spent up to now is 7.0 secs total energy = -107.62362391 Ry Harris-Foulkes estimate = -107.83121340 Ry estimated scf accuracy < 0.46410422 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8.4 secs total energy = -107.72250170 Ry Harris-Foulkes estimate = -107.72445160 Ry estimated scf accuracy < 0.00522228 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 5.2 total cpu time spent up to now is 10.8 secs total energy = -107.72391418 Ry Harris-Foulkes estimate = -107.72408776 Ry estimated scf accuracy < 0.00041090 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.5 total cpu time spent up to now is 12.5 secs total energy = -107.72396351 Ry Harris-Foulkes estimate = -107.72396819 Ry estimated scf accuracy < 0.00001087 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.6 total cpu time spent up to now is 14.1 secs total energy = -107.72396630 Ry Harris-Foulkes estimate = -107.72396741 Ry estimated scf accuracy < 0.00000248 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -107.72396656 Ry Harris-Foulkes estimate = -107.72396658 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.6 total cpu time spent up to now is 17.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -24.6151 -24.6151 -17.1354 -17.1354 -8.0492 -8.0492 -7.7790 -7.7790 -7.7790 -7.7790 1.4719 1.4719 1.5346 1.5346 1.5346 1.5346 7.6791 7.6791 12.1824 12.1824 12.1824 12.1824 12.1871 12.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1522 PWs) bands (ev): -24.6016 -24.6016 -17.1479 -17.1479 -8.0672 -8.0672 -7.8077 -7.8077 -7.7847 -7.7847 1.3638 1.3638 1.4512 1.4512 1.4816 1.4816 8.1108 8.1108 11.9388 11.9388 12.3875 12.3875 12.3908 12.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1531 PWs) bands (ev): -24.5686 -24.5686 -17.1784 -17.1784 -8.1189 -8.1189 -7.8661 -7.8661 -7.7977 -7.7977 1.0761 1.0761 1.3204 1.3204 1.3566 1.3566 9.1879 9.1879 11.5993 11.5993 12.8932 12.8932 12.8972 12.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1522 PWs) bands (ev): -24.5352 -24.5352 -17.2093 -17.2093 -8.1833 -8.1833 -7.9104 -7.9104 -7.8106 -7.8106 0.8216 0.8216 1.1997 1.1997 1.2353 1.2353 10.2673 10.2673 11.7009 11.7009 13.3668 13.3668 13.3706 13.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1538 PWs) bands (ev): -24.5212 -24.5212 -17.2222 -17.2222 -8.2131 -8.2131 -7.9253 -7.9253 -7.8159 -7.8159 0.7243 0.7243 1.1509 1.1509 1.1860 1.1860 10.5815 10.5815 12.1035 12.1035 13.5378 13.5378 13.5409 13.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1522 PWs) bands (ev): -24.6016 -24.6016 -17.1479 -17.1479 -8.0672 -8.0672 -7.8077 -7.8077 -7.7847 -7.7847 1.3638 1.3638 1.4512 1.4512 1.4816 1.4816 8.1108 8.1108 11.9388 11.9388 12.3875 12.3875 12.3908 12.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1515 PWs) bands (ev): -24.5973 -24.5973 -17.1500 -17.1500 -8.0754 -8.0754 -7.8102 -7.8102 -7.8024 -7.8024 1.2683 1.2683 1.4779 1.4779 1.5163 1.5163 8.2273 8.2273 11.6425 11.6425 12.5761 12.5761 12.5810 12.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1531 PWs) bands (ev): -24.5713 -24.5713 -17.1695 -17.1695 -8.1208 -8.1208 -7.8702 -7.8702 -7.8244 -7.8244 1.0793 1.0793 1.3960 1.3960 1.4445 1.4445 9.0454 9.0454 11.2648 11.2648 12.9987 12.9987 13.0732 13.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -24.5385 -24.5385 -17.1952 -17.1952 -8.1872 -8.1872 -7.9308 -7.9308 -7.8477 -7.8477 0.9227 0.9227 1.2518 1.2518 1.3214 1.3214 10.1586 10.1586 11.2473 11.2473 13.3266 13.3266 13.5321 13.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1537 PWs) bands (ev): -24.5182 -24.5182 -17.2120 -17.2120 -8.2323 -8.2323 -7.9617 -7.9617 -7.8572 -7.8572 0.8271 0.8271 1.1840 1.1840 1.2224 1.2224 10.6780 10.6780 11.7918 11.7918 13.4247 13.4247 13.7339 13.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1534 PWs) bands (ev): -24.5227 -24.5227 -17.2098 -17.2098 -8.2196 -8.2196 -7.9593 -7.9593 -7.8442 -7.8442 0.8263 0.8263 1.1761 1.1761 1.2634 1.2634 10.6015 10.6015 11.7028 11.7028 13.3816 13.3816 13.6248 13.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1538 PWs) bands (ev): -24.5491 -24.5491 -17.1899 -17.1899 -8.1597 -8.1597 -7.9186 -7.9186 -7.8190 -7.8190 0.9514 0.9514 1.2352 1.2352 1.3882 1.3882 9.8100 9.8100 11.3924 11.3924 13.1545 13.1545 13.2355 13.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1540 PWs) bands (ev): -24.5818 -24.5818 -17.1643 -17.1643 -8.0984 -8.0984 -7.8513 -7.8513 -7.7970 -7.7970 1.1718 1.1718 1.3519 1.3519 1.4770 1.4770 8.7332 8.7332 11.5953 11.5953 12.6172 12.6172 12.8576 12.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1531 PWs) bands (ev): -24.5686 -24.5686 -17.1784 -17.1784 -8.1189 -8.1189 -7.8661 -7.8661 -7.7977 -7.7977 1.0761 1.0761 1.3204 1.3204 1.3566 1.3566 9.1879 9.1879 11.5993 11.5993 12.8932 12.8932 12.8972 12.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1531 PWs) bands (ev): -24.5713 -24.5713 -17.1695 -17.1695 -8.1208 -8.1208 -7.8702 -7.8702 -7.8244 -7.8244 1.0793 1.0793 1.3960 1.3960 1.4445 1.4445 9.0454 9.0454 11.2648 11.2648 12.9987 12.9987 13.0732 13.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1523 PWs) bands (ev): -24.5557 -24.5557 -17.1685 -17.1685 -8.1699 -8.1699 -7.9186 -7.9186 -7.8854 -7.8854 1.0278 1.0278 1.4457 1.4457 1.4876 1.4876 9.4811 9.4811 10.6873 10.6873 13.6060 13.6061 13.6145 13.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1545 PWs) bands (ev): -24.5307 -24.5307 -17.1760 -17.1760 -8.2483 -8.2483 -7.9975 -7.9975 -7.9190 -7.9190 1.0392 1.0392 1.3748 1.3748 1.4261 1.4261 10.3586 10.3586 10.4989 10.4989 13.5731 13.5731 14.0797 14.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1541 PWs) bands (ev): -24.5110 -24.5110 -17.1874 -17.1874 -8.3055 -8.3055 -8.0425 -8.0425 -7.9297 -7.9297 1.0643 1.0643 1.2600 1.2600 1.3205 1.3205 10.6105 10.6105 11.4353 11.4353 13.1538 13.1538 14.2671 14.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1539 PWs) bands (ev): -24.5083 -24.5083 -17.1962 -17.1962 -8.2948 -8.2948 -8.0488 -8.0488 -7.9042 -7.9042 0.9644 0.9644 1.2206 1.2206 1.3140 1.3140 10.8805 10.8805 11.6827 11.6827 13.0648 13.0648 14.2477 14.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1538 PWs) bands (ev): -24.5241 -24.5241 -17.1973 -17.1973 -8.2285 -8.2285 -8.0035 -8.0035 -7.8587 -7.8587 0.9001 0.9001 1.1893 1.1893 1.3855 1.3855 10.6193 10.6193 11.3591 11.3591 13.1686 13.1686 13.7585 13.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1538 PWs) bands (ev): -24.5491 -24.5491 -17.1899 -17.1899 -8.1597 -8.1597 -7.9186 -7.9186 -7.8190 -7.8190 0.9514 0.9514 1.2352 1.2352 1.3882 1.3882 9.8100 9.8100 11.3924 11.3924 13.1545 13.1545 13.2355 13.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1522 PWs) bands (ev): -24.5352 -24.5352 -17.2093 -17.2093 -8.1833 -8.1833 -7.9104 -7.9104 -7.8106 -7.8106 0.8216 0.8216 1.1997 1.1997 1.2353 1.2353 10.2673 10.2673 11.7009 11.7009 13.3668 13.3668 13.3706 13.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1533 PWs) bands (ev): -24.5385 -24.5385 -17.1952 -17.1952 -8.1872 -8.1872 -7.9308 -7.9308 -7.8477 -7.8477 0.9227 0.9227 1.2518 1.2518 1.3214 1.3214 10.1586 10.1586 11.2473 11.2473 13.3266 13.3266 13.5321 13.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1545 PWs) bands (ev): -24.5307 -24.5307 -17.1760 -17.1760 -8.2483 -8.2483 -7.9975 -7.9975 -7.9190 -7.9190 1.0392 1.0392 1.3748 1.3748 1.4261 1.4261 10.3586 10.3586 10.4989 10.4989 13.5731 13.5731 14.0797 14.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1552 PWs) bands (ev): -24.5163 -24.5163 -17.1626 -17.1626 -8.3520 -8.3520 -8.0684 -8.0684 -7.9607 -7.9607 1.1546 1.1546 1.4351 1.4351 1.4784 1.4784 9.9773 9.9773 10.9418 10.9418 13.6422 13.6423 14.8653 14.8718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1549 PWs) bands (ev): -24.5037 -24.5037 -17.1628 -17.1628 -8.4166 -8.4166 -8.0997 -8.0997 -7.9777 -7.9777 1.2530 1.2530 1.3715 1.3715 1.4258 1.4258 9.9990 9.9990 11.7241 11.7241 13.0843 13.0843 14.8755 14.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1556 PWs) bands (ev): -24.5004 -24.5004 -17.1766 -17.1766 -8.3873 -8.3873 -8.0956 -8.0956 -7.9583 -7.9583 1.1730 1.1730 1.3095 1.3095 1.3337 1.3337 10.4670 10.4670 12.2278 12.2278 12.5650 12.5650 15.0006 15.0016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1539 PWs) bands (ev): -24.5083 -24.5083 -17.1962 -17.1962 -8.2948 -8.2948 -8.0488 -8.0488 -7.9042 -7.9042 0.9644 0.9644 1.2206 1.2206 1.3140 1.3140 10.8805 10.8805 11.6827 11.6827 13.0648 13.0648 14.2477 14.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1534 PWs) bands (ev): -24.5227 -24.5227 -17.2098 -17.2098 -8.2196 -8.2196 -7.9593 -7.9593 -7.8442 -7.8442 0.8263 0.8263 1.1761 1.1761 1.2634 1.2634 10.6015 10.6015 11.7028 11.7028 13.3816 13.3816 13.6248 13.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1538 PWs) bands (ev): -24.5212 -24.5212 -17.2222 -17.2222 -8.2131 -8.2131 -7.9253 -7.9253 -7.8159 -7.8159 0.7243 0.7243 1.1509 1.1509 1.1860 1.1860 10.5815 10.5815 12.1035 12.1035 13.5378 13.5378 13.5409 13.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1537 PWs) bands (ev): -24.5182 -24.5182 -17.2120 -17.2120 -8.2323 -8.2323 -7.9617 -7.9617 -7.8572 -7.8572 0.8271 0.8271 1.1840 1.1840 1.2224 1.2224 10.6780 10.6780 11.7918 11.7918 13.4247 13.4247 13.7339 13.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1541 PWs) bands (ev): -24.5110 -24.5110 -17.1874 -17.1874 -8.3055 -8.3055 -8.0425 -8.0425 -7.9297 -7.9297 1.0643 1.0643 1.2600 1.2600 1.3205 1.3205 10.6105 10.6105 11.4353 11.4353 13.1538 13.1538 14.2671 14.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1549 PWs) bands (ev): -24.5037 -24.5037 -17.1628 -17.1628 -8.4166 -8.4166 -8.0997 -8.0997 -7.9777 -7.9777 1.2530 1.2530 1.3715 1.3715 1.4258 1.4258 9.9990 9.9990 11.7241 11.7241 13.0843 13.0843 14.8755 14.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1572 PWs) bands (ev): -24.5007 -24.5007 -17.1527 -17.1527 -8.4696 -8.4696 -8.1194 -8.1194 -7.9919 -7.9919 1.3003 1.3003 1.4368 1.4368 1.4797 1.4797 9.7252 9.7252 11.8086 11.8086 13.3027 13.3027 15.0064 15.5765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1531 PWs) bands (ev): -24.5713 -24.5713 -17.1695 -17.1695 -8.1208 -8.1208 -7.8702 -7.8702 -7.8244 -7.8244 1.0793 1.0793 1.3960 1.3960 1.4445 1.4445 9.0454 9.0454 11.2648 11.2648 12.9987 12.9987 13.0732 13.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1540 PWs) bands (ev): -24.5818 -24.5818 -17.1643 -17.1643 -8.0984 -8.0984 -7.8513 -7.8513 -7.7970 -7.7970 1.1718 1.1718 1.3519 1.3519 1.4770 1.4770 8.7332 8.7332 11.5953 11.5953 12.6172 12.6172 12.8576 12.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1539 PWs) bands (ev): -24.5459 -24.5459 -17.1820 -17.1820 -8.1796 -8.1796 -7.9435 -7.9435 -7.8580 -7.8580 0.9843 0.9843 1.2995 1.2995 1.4392 1.4392 9.8761 9.8761 10.9666 10.9666 13.3534 13.3534 13.5255 13.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1539 PWs) bands (ev): -24.5203 -24.5203 -17.1944 -17.1944 -8.2475 -8.2475 -8.0158 -8.0158 -7.8824 -7.8824 0.9519 0.9519 1.2156 1.2156 1.3575 1.3575 10.7271 10.7271 11.1627 11.1627 13.2237 13.2237 14.0175 14.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1536 PWs) bands (ev): -24.5096 -24.5096 -17.1996 -17.1996 -8.2787 -8.2787 -8.0424 -8.0424 -7.8926 -7.8926 0.9454 0.9454 1.2293 1.2293 1.2680 1.2680 10.9105 10.9105 11.5972 11.5972 13.1563 13.1563 14.1622 14.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1533 PWs) bands (ev): -24.5385 -24.5385 -17.1952 -17.1952 -8.1872 -8.1872 -7.9308 -7.9308 -7.8477 -7.8477 0.9227 0.9227 1.2518 1.2518 1.3214 1.3214 10.1586 10.1586 11.2473 11.2473 13.3266 13.3266 13.5321 13.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1538 PWs) bands (ev): -24.5491 -24.5491 -17.1899 -17.1899 -8.1597 -8.1597 -7.9186 -7.9186 -7.8190 -7.8190 0.9514 0.9514 1.2352 1.2352 1.3882 1.3882 9.8100 9.8100 11.3924 11.3924 13.1545 13.1545 13.2355 13.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1539 PWs) bands (ev): -24.5459 -24.5459 -17.1820 -17.1820 -8.1796 -8.1796 -7.9435 -7.9435 -7.8580 -7.8580 0.9843 0.9843 1.2995 1.2995 1.4392 1.4392 9.8761 9.8761 10.9666 10.9666 13.3534 13.3534 13.5255 13.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1545 PWs) bands (ev): -24.5307 -24.5307 -17.1760 -17.1760 -8.2483 -8.2483 -7.9975 -7.9975 -7.9190 -7.9190 1.0392 1.0392 1.3748 1.3748 1.4261 1.4261 10.3586 10.3586 10.4989 10.4989 13.5731 13.5731 14.0797 14.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1543 PWs) bands (ev): -24.5124 -24.5124 -17.1751 -17.1751 -8.3287 -8.3287 -8.0735 -8.0735 -7.9385 -7.9385 1.1258 1.1258 1.3024 1.3024 1.4235 1.4235 10.3728 10.3728 11.1987 11.1987 13.1693 13.1693 14.7651 14.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1548 PWs) bands (ev): -24.5018 -24.5018 -17.1799 -17.1799 -8.3583 -8.3583 -8.1205 -8.1205 -7.9299 -7.9299 1.1157 1.1157 1.2952 1.2952 1.3523 1.3523 10.7203 10.7203 11.7150 11.7150 12.7623 12.7623 14.8137 14.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1540 PWs) bands (ev): -24.5050 -24.5050 -17.1880 -17.1880 -8.3182 -8.3182 -8.1031 -8.1031 -7.9078 -7.9078 1.0257 1.0257 1.2489 1.2489 1.3583 1.3583 11.1122 11.1122 11.3249 11.3249 12.9138 12.9138 14.7736 14.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1539 PWs) bands (ev): -24.5203 -24.5203 -17.1944 -17.1944 -8.2475 -8.2475 -8.0158 -8.0158 -7.8824 -7.8824 0.9519 0.9519 1.2156 1.2156 1.3575 1.3575 10.7271 10.7271 11.1627 11.1627 13.2237 13.2237 14.0175 14.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1537 PWs) bands (ev): -24.5182 -24.5182 -17.2120 -17.2120 -8.2323 -8.2323 -7.9617 -7.9617 -7.8572 -7.8572 0.8271 0.8271 1.1840 1.1840 1.2224 1.2224 10.6780 10.6780 11.7918 11.7918 13.4247 13.4247 13.7339 13.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1534 PWs) bands (ev): -24.5227 -24.5227 -17.2098 -17.2098 -8.2196 -8.2196 -7.9593 -7.9593 -7.8442 -7.8442 0.8263 0.8263 1.1761 1.1761 1.2634 1.2634 10.6015 10.6015 11.7028 11.7028 13.3816 13.3816 13.6248 13.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1539 PWs) bands (ev): -24.5203 -24.5203 -17.1944 -17.1944 -8.2475 -8.2475 -8.0158 -8.0158 -7.8824 -7.8824 0.9519 0.9519 1.2156 1.2156 1.3575 1.3575 10.7271 10.7271 11.1627 11.1627 13.2237 13.2237 14.0175 14.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1543 PWs) bands (ev): -24.5124 -24.5124 -17.1751 -17.1751 -8.3287 -8.3287 -8.0735 -8.0735 -7.9385 -7.9385 1.1258 1.1258 1.3024 1.3024 1.4235 1.4235 10.3728 10.3728 11.1987 11.1987 13.1693 13.1693 14.7650 14.7655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1549 PWs) bands (ev): -24.5037 -24.5037 -17.1628 -17.1628 -8.4166 -8.4166 -8.0997 -8.0997 -7.9777 -7.9777 1.2530 1.2530 1.3715 1.3715 1.4258 1.4258 9.9990 9.9990 11.7241 11.7241 13.0843 13.0843 14.8755 14.8755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1546 PWs) bands (ev): -24.4993 -24.4993 -17.1647 -17.1647 -8.4284 -8.4284 -8.1264 -8.1264 -7.9673 -7.9673 1.2721 1.2721 1.3173 1.3173 1.4225 1.4225 10.1527 10.1527 12.2119 12.2119 12.5456 12.5456 14.9863 14.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1548 PWs) bands (ev): -24.5018 -24.5018 -17.1799 -17.1799 -8.3583 -8.3583 -8.1205 -8.1205 -7.9299 -7.9299 1.1157 1.1157 1.2952 1.2952 1.3523 1.3523 10.7203 10.7203 11.7150 11.7150 12.7623 12.7623 14.8137 14.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1536 PWs) bands (ev): -24.5096 -24.5096 -17.1996 -17.1996 -8.2787 -8.2787 -8.0424 -8.0424 -7.8926 -7.8926 0.9454 0.9454 1.2293 1.2293 1.2680 1.2680 10.9105 10.9105 11.5972 11.5972 13.1563 13.1563 14.1622 14.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1541 PWs) bands (ev): -24.5110 -24.5110 -17.1874 -17.1874 -8.3055 -8.3055 -8.0425 -8.0425 -7.9297 -7.9297 1.0643 1.0643 1.2600 1.2600 1.3205 1.3205 10.6105 10.6105 11.4353 11.4353 13.1538 13.1538 14.2671 14.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1539 PWs) bands (ev): -24.5203 -24.5203 -17.1944 -17.1944 -8.2475 -8.2475 -8.0158 -8.0158 -7.8824 -7.8824 0.9519 0.9519 1.2156 1.2156 1.3575 1.3575 10.7271 10.7271 11.1627 11.1627 13.2237 13.2237 14.0175 14.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1538 PWs) bands (ev): -24.5241 -24.5241 -17.1973 -17.1973 -8.2285 -8.2285 -8.0035 -8.0035 -7.8587 -7.8587 0.9001 0.9001 1.1893 1.1893 1.3855 1.3855 10.6193 10.6193 11.3591 11.3591 13.1686 13.1686 13.7585 13.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1548 PWs) bands (ev): -24.5018 -24.5018 -17.1799 -17.1799 -8.3583 -8.3583 -8.1205 -8.1205 -7.9299 -7.9299 1.1157 1.1157 1.2952 1.2952 1.3523 1.3523 10.7203 10.7203 11.7150 11.7150 12.7623 12.7623 14.8137 14.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1564 PWs) bands (ev): -24.4980 -24.4980 -17.1768 -17.1768 -8.3730 -8.3730 -8.1691 -8.1691 -7.9207 -7.9207 1.1085 1.1085 1.3409 1.3409 1.3624 1.3624 11.2407 11.2407 11.2453 11.2453 12.6892 12.6892 14.8389 14.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1539 PWs) bands (ev): -24.5083 -24.5083 -17.1962 -17.1962 -8.2948 -8.2948 -8.0488 -8.0488 -7.9042 -7.9042 0.9644 0.9644 1.2206 1.2206 1.3140 1.3140 10.8805 10.8805 11.6827 11.6827 13.0648 13.0648 14.2477 14.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1536 PWs) bands (ev): -24.5096 -24.5096 -17.1996 -17.1996 -8.2787 -8.2787 -8.0424 -8.0424 -7.8926 -7.8926 0.9454 0.9454 1.2293 1.2293 1.2680 1.2680 10.9105 10.9105 11.5972 11.5972 13.1563 13.1563 14.1622 14.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1540 PWs) bands (ev): -24.5050 -24.5050 -17.1880 -17.1880 -8.3182 -8.3182 -8.1031 -8.1031 -7.9078 -7.9078 1.0257 1.0257 1.2489 1.2489 1.3583 1.3583 11.1122 11.1122 11.3249 11.3249 12.9138 12.9138 14.7736 14.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1548 PWs) bands (ev): -24.5018 -24.5018 -17.1799 -17.1799 -8.3583 -8.3583 -8.1205 -8.1205 -7.9299 -7.9299 1.1157 1.1157 1.2952 1.2952 1.3523 1.3523 10.7203 10.7203 11.7150 11.7150 12.7623 12.7623 14.8137 14.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1556 PWs) bands (ev): -24.5004 -24.5004 -17.1766 -17.1766 -8.3873 -8.3873 -8.0956 -8.0956 -7.9583 -7.9583 1.1730 1.1730 1.3095 1.3095 1.3337 1.3337 10.4670 10.4670 12.2278 12.2278 12.5650 12.5650 15.0006 15.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.5422 ev ! total energy = -107.72396657 Ry Harris-Foulkes estimate = -107.72396657 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.21515940 Ry hartree contribution = 29.06732264 Ry xc contribution = -20.99973108 Ry ewald contribution = -72.57639872 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KF.save init_run : 0.64s CPU 0.72s WALL ( 1 calls) electrons : 14.51s CPU 15.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.43s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.44s CPU 12.88s WALL ( 8 calls) sum_band : 1.86s CPU 1.92s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.16s CPU 0.16s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1105 calls) cegterg : 12.14s CPU 12.43s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.55s WALL ( 520 calls) addusdens : 0.07s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 6.19s CPU 6.39s WALL ( 2478 calls) s_psi : 0.22s CPU 0.19s WALL ( 2478 calls) g_psi : 0.01s CPU 0.01s WALL ( 1893 calls) cdiaghg : 5.20s CPU 5.33s WALL ( 2413 calls) cegterg:over : 0.29s CPU 0.28s WALL ( 1893 calls) cegterg:upda : 0.23s CPU 0.23s WALL ( 1893 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 520 calls) cdiaghg:chol : 0.24s CPU 0.29s WALL ( 2413 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 2413 calls) cdiaghg:para : 0.32s CPU 0.38s WALL ( 4826 calls) Called by h_psi: h_psi:vloc : 5.72s CPU 5.89s WALL ( 2478 calls) h_psi:vnl : 0.47s CPU 0.48s WALL ( 2478 calls) add_vuspsi : 0.29s CPU 0.25s WALL ( 2478 calls) General routines calbec : 0.22s CPU 0.30s WALL ( 2998 calls) fft : 0.06s CPU 0.05s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 6.24s CPU 6.46s WALL ( 160504 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 3.17s CPU 3.19s WALL ( 160835 calls) PWSCF : 17.27s CPU 18.97s WALL This run was terminated on: 18:25: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=