Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:14 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 28 17 5 597 272 49 Max 29 18 6 600 285 52 Sum 1027 613 199 21547 10081 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.5644 a.u. unit-cell volume = 306.0666 (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 = 39.0000 Ry charge density cutoff = 258.0000 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)= 7.564444 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 P 5.00 30.97380 P( 1.00) Y 11.00 88.90590 Y( 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: 21547 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 24) NL pseudopotentials 0.04 Mb ( 41, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 600) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 82, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99577, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.5 secs total energy = -97.75082172 Ry Harris-Foulkes estimate = -97.82442678 Ry estimated scf accuracy < 0.11483390 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.2 secs total energy = -97.77747086 Ry Harris-Foulkes estimate = -97.81920707 Ry estimated scf accuracy < 0.08084836 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.7 secs total energy = -97.79535916 Ry Harris-Foulkes estimate = -97.79534462 Ry estimated scf accuracy < 0.00070344 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-06, avg # of iterations = 4.4 total cpu time spent up to now is 10.8 secs total energy = -97.79554842 Ry Harris-Foulkes estimate = -97.79555076 Ry estimated scf accuracy < 0.00000515 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 2.9 total cpu time spent up to now is 12.5 secs total energy = -97.79555065 Ry Harris-Foulkes estimate = -97.79555067 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -97.79555068 Ry Harris-Foulkes estimate = -97.79555068 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-11, avg # of iterations = 2.5 total cpu time spent up to now is 15.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -32.4334 -32.4334 -13.3594 -13.3594 -11.9117 -11.9117 -11.9117 -11.9117 -0.7872 -0.7872 9.9214 9.9214 10.0221 10.0221 10.0221 10.0221 11.0945 11.0945 11.0946 11.0946 11.1356 11.1357 11.8218 11.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1267 PWs) bands (ev): -32.4309 -32.4309 -13.3731 -13.3731 -11.9422 -11.9422 -11.9157 -11.9157 -0.5951 -0.5951 8.8311 8.8311 9.2379 9.2379 9.2719 9.2719 11.4163 11.4163 11.4188 11.4188 11.5216 11.5216 12.7864 12.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4245 -32.4245 -13.4073 -13.4073 -12.0126 -12.0126 -11.9253 -11.9253 -0.0831 -0.0831 7.1974 7.1974 8.3435 8.3435 8.3648 8.3648 11.9105 11.9105 12.1342 12.1342 12.1342 12.1342 14.5380 14.5453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4182 -32.4182 -13.4429 -13.4429 -12.0786 -12.0786 -11.9348 -11.9348 0.5405 0.5405 5.8861 5.8861 7.7650 7.7650 7.7806 7.7806 12.6146 12.6146 13.1397 13.1397 13.1402 13.1402 15.4467 15.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4156 -32.4156 -13.4581 -13.4581 -12.1047 -12.1047 -11.9388 -11.9388 0.8588 0.8588 5.3429 5.3429 7.5678 7.5678 7.5816 7.5816 13.5753 13.5753 13.7968 13.7968 13.7989 13.7989 14.1265 14.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4309 -32.4309 -13.3731 -13.3731 -11.9422 -11.9422 -11.9157 -11.9157 -0.5951 -0.5951 8.8311 8.8311 9.2379 9.2379 9.2719 9.2719 11.4163 11.4163 11.4188 11.4188 11.5216 11.5216 12.7865 12.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4301 -32.4301 -13.3773 -13.3773 -11.9437 -11.9437 -11.9252 -11.9252 -0.5441 -0.5441 8.3248 8.3248 9.4108 9.4108 9.4769 9.4769 10.7052 10.7052 11.9581 11.9581 12.1107 12.1107 12.1491 12.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9204 0.9204 0.0824 0.0824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1276 PWs) bands (ev): -32.4250 -32.4250 -13.4037 -13.4037 -11.9967 -11.9967 -11.9359 -11.9359 -0.1769 -0.1769 7.3070 7.3070 8.5837 8.5837 8.8328 8.8328 10.8902 10.8902 12.3488 12.3488 12.6857 12.6857 13.4124 13.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1257 PWs) bands (ev): -32.4186 -32.4186 -13.4377 -13.4377 -12.0610 -12.0610 -11.9476 -11.9476 0.3575 0.3575 6.2991 6.2991 7.7940 7.7940 8.1442 8.1442 11.5476 11.5476 13.2909 13.2909 13.4187 13.4187 14.8505 14.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4147 -32.4147 -13.4591 -13.4591 -12.0985 -12.0985 -11.9550 -11.9550 0.7597 0.7597 5.6350 5.6350 7.5081 7.5081 7.7248 7.7248 12.5511 12.5511 13.8802 13.8802 14.0676 14.0676 14.6526 14.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -32.4156 -32.4156 -13.4544 -13.4544 -12.0908 -12.0908 -11.9531 -11.9531 0.6849 0.6849 5.7523 5.7523 7.6459 7.6459 7.6574 7.6574 12.8414 12.8414 13.1664 13.1664 13.9052 13.9052 15.0426 15.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4208 -32.4208 -13.4268 -13.4268 -12.0424 -12.0424 -11.9421 -11.9421 0.2039 0.2039 6.6125 6.6125 7.9428 7.9428 8.1403 8.1403 12.1848 12.1848 12.2660 12.2660 13.2799 13.2799 13.9845 13.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4271 -32.4271 -13.3932 -13.3932 -11.9803 -11.9803 -11.9268 -11.9268 -0.3094 -0.3094 7.8063 7.8063 8.5423 8.5423 8.8562 8.8562 11.5350 11.5350 12.0078 12.0078 12.2181 12.2181 12.7209 12.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4245 -32.4245 -13.4073 -13.4073 -12.0126 -12.0126 -11.9253 -11.9253 -0.0831 -0.0831 7.1974 7.1974 8.3435 8.3435 8.3648 8.3648 11.9105 11.9105 12.1342 12.1342 12.1342 12.1342 14.5363 14.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1276 PWs) bands (ev): -32.4250 -32.4250 -13.4037 -13.4037 -11.9967 -11.9967 -11.9359 -11.9359 -0.1769 -0.1769 7.3070 7.3070 8.5837 8.5837 8.8328 8.8328 10.8902 10.8902 12.3488 12.3488 12.6857 12.6857 13.4124 13.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1283 PWs) bands (ev): -32.4218 -32.4218 -13.4188 -13.4188 -12.0131 -12.0131 -11.9577 -11.9577 -0.0460 -0.0460 6.8831 6.8831 8.9694 8.9694 9.0504 9.0504 9.9492 9.9492 12.3246 12.3246 13.6774 13.6776 13.7282 13.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4167 -32.4167 -13.4437 -13.4437 -12.0549 -12.0549 -11.9744 -11.9744 0.2391 0.2391 6.5585 6.5585 8.2326 8.2326 8.6410 8.6410 10.3221 10.3221 13.0096 13.0096 14.1075 14.1075 14.3793 14.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -32.4127 -32.4127 -13.4631 -13.4631 -12.0860 -12.0860 -11.9889 -11.9889 0.5377 0.5377 6.3501 6.3501 7.4883 7.4883 8.1328 8.1328 11.1965 11.1965 14.0504 14.0504 14.2317 14.2317 14.7144 14.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -32.4124 -32.4124 -13.4657 -13.4657 -12.0913 -12.0913 -11.9902 -11.9902 0.6726 0.6726 6.1354 6.1354 7.3640 7.3640 7.8036 7.8036 12.4374 12.4374 13.4904 13.4904 13.6136 13.6136 14.7531 14.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4157 -32.4157 -13.4507 -13.4507 -12.0730 -12.0730 -11.9714 -11.9714 0.5295 0.5295 6.1887 6.1887 7.6744 7.6744 7.7408 7.7408 12.6877 12.6877 13.2985 13.2985 13.5218 13.5218 13.8697 13.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4208 -32.4208 -13.4268 -13.4268 -12.0424 -12.0424 -11.9421 -11.9421 0.2039 0.2039 6.6125 6.6125 7.9428 7.9428 8.1403 8.1403 12.1848 12.1848 12.2660 12.2660 13.2799 13.2799 13.9845 13.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4182 -32.4182 -13.4429 -13.4429 -12.0786 -12.0786 -11.9348 -11.9348 0.5405 0.5405 5.8861 5.8861 7.7650 7.7650 7.7806 7.7806 12.6146 12.6146 13.1397 13.1397 13.1402 13.1402 15.4467 15.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -32.4186 -32.4186 -13.4377 -13.4377 -12.0610 -12.0610 -11.9476 -11.9476 0.3575 0.3575 6.2991 6.2991 7.7940 7.7940 8.1442 8.1442 11.5476 11.5476 13.2909 13.2909 13.4187 13.4187 14.8505 14.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4167 -32.4167 -13.4437 -13.4437 -12.0549 -12.0549 -11.9744 -11.9744 0.2391 0.2391 6.5585 6.5585 8.2326 8.2326 8.6410 8.6410 10.3221 10.3221 13.0096 13.0096 14.1075 14.1075 14.3793 14.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -32.4134 -32.4134 -13.4576 -13.4576 -12.0725 -12.0725 -11.9902 -11.9902 0.2289 0.2289 6.6839 6.6839 8.8518 8.8518 8.9505 8.9505 9.3642 9.3642 12.7402 12.7402 14.5447 14.5447 14.6078 14.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1255 PWs) bands (ev): -32.4108 -32.4108 -13.4695 -13.4695 -12.0871 -12.0871 -12.0050 -12.0050 0.3333 0.3333 6.8697 6.8697 8.0314 8.0314 8.6458 8.6458 10.0242 10.0242 13.3992 13.3992 14.4325 14.4325 14.5103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -32.4103 -32.4103 -13.4721 -13.4721 -12.0876 -12.0876 -12.0136 -12.0136 0.5147 0.5147 6.9674 6.9674 7.1091 7.1091 8.1752 8.1752 11.0475 11.0475 14.0301 14.0301 14.3516 14.3516 14.4739 14.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -32.4124 -32.4124 -13.4657 -13.4657 -12.0913 -12.0913 -11.9902 -11.9902 0.6726 0.6726 6.1354 6.1354 7.3640 7.3640 7.8036 7.8036 12.4374 12.4374 13.4904 13.4904 13.6136 13.6136 14.7531 14.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4156 -32.4156 -13.4544 -13.4544 -12.0908 -12.0908 -11.9531 -11.9531 0.6849 0.6849 5.7523 5.7523 7.6459 7.6459 7.6574 7.6574 12.8414 12.8414 13.1664 13.1664 13.9052 13.9052 15.0426 15.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1260 PWs) bands (ev): -32.4156 -32.4156 -13.4581 -13.4581 -12.1047 -12.1047 -11.9388 -11.9388 0.8588 0.8588 5.3429 5.3429 7.5678 7.5678 7.5816 7.5816 13.5753 13.5753 13.7968 13.7968 13.7989 13.7989 14.1265 14.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4147 -32.4147 -13.4591 -13.4591 -12.0985 -12.0985 -11.9550 -11.9550 0.7597 0.7597 5.6350 5.6350 7.5081 7.5081 7.7248 7.7248 12.5511 12.5511 13.8802 13.8802 14.0676 14.0676 14.6526 14.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -32.4127 -32.4127 -13.4631 -13.4631 -12.0860 -12.0860 -11.9889 -11.9889 0.5377 0.5377 6.3501 6.3501 7.4883 7.4883 8.1328 8.1328 11.1965 11.1965 14.0504 14.0504 14.2317 14.2317 14.7144 14.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -32.4108 -32.4108 -13.4695 -13.4695 -12.0871 -12.0871 -12.0050 -12.0050 0.3333 0.3333 6.8697 6.8697 8.0314 8.0314 8.6458 8.6458 10.0242 10.0242 13.3992 13.3992 14.4325 14.4325 14.5103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1266 PWs) bands (ev): -32.4100 -32.4100 -13.4728 -13.4728 -12.0944 -12.0944 -12.0036 -12.0036 0.2525 0.2525 6.9661 6.9661 8.8578 8.8578 8.9646 8.9646 9.1533 9.1533 12.9317 12.9317 14.1677 14.1677 14.5910 14.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1276 PWs) bands (ev): -32.4250 -32.4250 -13.4037 -13.4037 -11.9967 -11.9967 -11.9359 -11.9359 -0.1769 -0.1769 7.3070 7.3070 8.5837 8.5837 8.8328 8.8328 10.8902 10.8902 12.3488 12.3488 12.6857 12.6857 13.4124 13.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1265 PWs) bands (ev): -32.4271 -32.4271 -13.3932 -13.3932 -11.9803 -11.9803 -11.9268 -11.9268 -0.3094 -0.3094 7.8063 7.8063 8.5423 8.5423 8.8562 8.8562 11.5350 11.5350 12.0078 12.0078 12.2181 12.2181 12.7209 12.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1270 PWs) bands (ev): -32.4200 -32.4200 -13.4291 -13.4291 -12.0375 -12.0375 -11.9559 -11.9559 0.1610 0.1610 6.6736 6.6736 8.2066 8.2066 8.2947 8.2947 11.1294 11.1294 12.8953 12.8953 13.4889 13.4889 13.7501 13.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -32.4148 -32.4148 -13.4545 -13.4545 -12.0780 -12.0780 -11.9750 -11.9750 0.5322 0.5322 6.1982 6.1982 7.6338 7.6338 7.9029 7.9029 11.8138 11.8138 13.5978 13.5978 13.9780 13.9780 14.3954 14.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -32.4128 -32.4128 -13.4651 -13.4651 -12.0945 -12.0945 -11.9829 -11.9829 0.6991 0.6991 6.0015 6.0015 7.4311 7.4311 7.7550 7.7550 12.6912 12.6912 12.8982 12.8982 14.1692 14.1692 15.3036 15.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1257 PWs) bands (ev): -32.4186 -32.4186 -13.4377 -13.4377 -12.0610 -12.0610 -11.9476 -11.9476 0.3575 0.3575 6.2991 6.2991 7.7940 7.7940 8.1442 8.1442 11.5476 11.5476 13.2909 13.2909 13.4187 13.4187 14.8505 14.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4208 -32.4208 -13.4268 -13.4268 -12.0424 -12.0424 -11.9421 -11.9421 0.2039 0.2039 6.6125 6.6125 7.9428 7.9428 8.1403 8.1403 12.1848 12.1848 12.2660 12.2660 13.2799 13.2799 13.9845 13.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1270 PWs) bands (ev): -32.4200 -32.4200 -13.4291 -13.4291 -12.0375 -12.0375 -11.9559 -11.9559 0.1610 0.1610 6.6736 6.6736 8.2066 8.2066 8.2947 8.2947 11.1294 11.1294 12.8953 12.8953 13.4889 13.4889 13.7501 13.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1267 PWs) bands (ev): -32.4167 -32.4167 -13.4437 -13.4437 -12.0549 -12.0549 -11.9744 -11.9744 0.2391 0.2391 6.5585 6.5585 8.2326 8.2326 8.6410 8.6410 10.3221 10.3221 13.0096 13.0096 14.1075 14.1075 14.3793 14.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1256 PWs) bands (ev): -32.4128 -32.4128 -13.4611 -13.4611 -12.0762 -12.0762 -11.9963 -11.9963 0.3910 0.3910 6.6110 6.6110 8.0053 8.0053 8.1378 8.1378 10.7380 10.7380 13.3646 13.3646 14.1934 14.1934 14.5230 14.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4107 -32.4107 -13.4707 -13.4707 -12.0837 -12.0837 -12.0147 -12.0147 0.5422 0.5422 6.7457 6.7457 7.3614 7.3614 7.8813 7.8813 11.5831 11.5831 13.4179 13.4179 14.0934 14.0934 14.5968 14.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -32.4115 -32.4115 -13.4678 -13.4678 -12.0841 -12.0841 -12.0066 -12.0066 0.6080 0.6080 6.4524 6.4524 7.3848 7.3848 7.7544 7.7544 12.6175 12.6175 12.6971 12.6971 13.9880 13.9880 14.3833 14.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -32.4148 -32.4148 -13.4545 -13.4545 -12.0780 -12.0780 -11.9750 -11.9750 0.5322 0.5322 6.1982 6.1982 7.6338 7.6338 7.9029 7.9029 11.8138 11.8138 13.5978 13.5978 13.9780 13.9780 14.3954 14.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4147 -32.4147 -13.4591 -13.4591 -12.0985 -12.0985 -11.9550 -11.9550 0.7597 0.7597 5.6350 5.6350 7.5081 7.5081 7.7248 7.7248 12.5511 12.5511 13.8802 13.8802 14.0676 14.0676 14.6526 14.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -32.4156 -32.4156 -13.4544 -13.4544 -12.0908 -12.0908 -11.9531 -11.9531 0.6849 0.6849 5.7523 5.7523 7.6459 7.6459 7.6574 7.6574 12.8414 12.8414 13.1664 13.1664 13.9052 13.9052 15.0426 15.0426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -32.4148 -32.4148 -13.4545 -13.4545 -12.0780 -12.0780 -11.9750 -11.9750 0.5322 0.5322 6.1982 6.1982 7.6338 7.6338 7.9029 7.9029 11.8138 11.8138 13.5978 13.5978 13.9780 13.9780 14.3954 14.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4128 -32.4128 -13.4611 -13.4611 -12.0762 -12.0762 -11.9963 -11.9963 0.3910 0.3910 6.6110 6.6110 8.0053 8.0053 8.1378 8.1378 10.7380 10.7380 13.3646 13.3646 14.1934 14.1934 14.5230 14.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1255 PWs) bands (ev): -32.4108 -32.4108 -13.4695 -13.4695 -12.0871 -12.0871 -12.0050 -12.0050 0.3333 0.3333 6.8697 6.8697 8.0314 8.0314 8.6458 8.6458 10.0242 10.0242 13.3992 13.3992 14.4325 14.4325 14.5103 14.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1250 PWs) bands (ev): -32.4099 -32.4099 -13.4732 -13.4732 -12.0867 -12.0867 -12.0166 -12.0166 0.3922 0.3922 7.0334 7.0334 7.9240 7.9240 8.0217 8.0217 10.6223 10.6223 13.4499 13.4499 14.1320 14.1320 14.6104 14.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4107 -32.4107 -13.4707 -13.4707 -12.0837 -12.0837 -12.0147 -12.0147 0.5422 0.5422 6.7457 6.7457 7.3614 7.3614 7.8813 7.8813 11.5831 11.5831 13.4179 13.4179 14.0934 14.0934 14.5968 14.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -32.4128 -32.4128 -13.4651 -13.4651 -12.0945 -12.0945 -11.9829 -11.9829 0.6991 0.6991 6.0015 6.0015 7.4311 7.4311 7.7550 7.7550 12.6912 12.6912 12.8982 12.8982 14.1692 14.1692 15.3036 15.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1247 PWs) bands (ev): -32.4127 -32.4127 -13.4631 -13.4631 -12.0860 -12.0860 -11.9889 -11.9889 0.5377 0.5377 6.3501 6.3501 7.4883 7.4883 8.1328 8.1328 11.1965 11.1965 14.0504 14.0504 14.2317 14.2317 14.7144 14.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1257 PWs) bands (ev): -32.4148 -32.4148 -13.4545 -13.4545 -12.0780 -12.0780 -11.9750 -11.9750 0.5322 0.5322 6.1982 6.1982 7.6338 7.6338 7.9029 7.9029 11.8138 11.8138 13.5978 13.5978 13.9780 13.9780 14.3954 14.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4157 -32.4157 -13.4507 -13.4507 -12.0730 -12.0730 -11.9714 -11.9714 0.5295 0.5295 6.1887 6.1887 7.6744 7.6744 7.7408 7.7408 12.6877 12.6877 13.2985 13.2985 13.5218 13.5218 13.8697 13.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4107 -32.4107 -13.4707 -13.4707 -12.0837 -12.0837 -12.0147 -12.0147 0.5422 0.5422 6.7457 6.7457 7.3614 7.3614 7.8813 7.8813 11.5831 11.5831 13.4179 13.4179 14.0934 14.0934 14.5968 14.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4097 -32.4097 -13.4736 -13.4736 -12.0739 -12.0739 -12.0346 -12.0346 0.5439 0.5439 7.2723 7.2723 7.3222 7.3222 7.3509 7.3509 12.5197 12.5197 12.5468 12.5468 13.6755 13.6755 14.6173 14.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1259 PWs) bands (ev): -32.4124 -32.4124 -13.4657 -13.4657 -12.0913 -12.0913 -11.9902 -11.9902 0.6726 0.6726 6.1354 6.1354 7.3640 7.3640 7.8036 7.8036 12.4374 12.4374 13.4904 13.4904 13.6136 13.6136 14.7531 14.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1264 PWs) bands (ev): -32.4128 -32.4128 -13.4651 -13.4651 -12.0945 -12.0945 -11.9829 -11.9829 0.6991 0.6991 6.0015 6.0015 7.4311 7.4311 7.7550 7.7550 12.6912 12.6912 12.8982 12.8982 14.1692 14.1692 15.3036 15.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1254 PWs) bands (ev): -32.4115 -32.4115 -13.4678 -13.4678 -12.0841 -12.0841 -12.0066 -12.0066 0.6080 0.6080 6.4524 6.4524 7.3848 7.3848 7.7544 7.7544 12.6175 12.6175 12.6971 12.6971 13.9880 13.9880 14.3833 14.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1251 PWs) bands (ev): -32.4107 -32.4107 -13.4707 -13.4707 -12.0837 -12.0837 -12.0147 -12.0147 0.5422 0.5422 6.7457 6.7457 7.3614 7.3614 7.8813 7.8813 11.5831 11.5831 13.4179 13.4179 14.0934 14.0934 14.5968 14.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -32.4103 -32.4103 -13.4721 -13.4721 -12.0876 -12.0876 -12.0136 -12.0136 0.5147 0.5147 6.9674 6.9674 7.1091 7.1091 8.1752 8.1752 11.0475 11.0475 14.0301 14.0301 14.3516 14.3516 14.4738 14.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.4441 ev ! total energy = -97.79555069 Ry Harris-Foulkes estimate = -97.79555069 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -15.21791478 Ry hartree contribution = 13.55681035 Ry xc contribution = -22.35617974 Ry ewald contribution = -73.77825288 Ry smearing contrib. (-TS) = -0.00001363 Ry convergence has been achieved in 7 iterations Writing output data file YP.save init_run : 0.65s CPU 0.70s WALL ( 1 calls) electrons : 12.14s CPU 12.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.75s CPU 10.15s WALL ( 8 calls) sum_band : 2.14s CPU 2.20s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.24s CPU 0.24s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1105 calls) cegterg : 9.27s CPU 9.59s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.02s WALL ( 520 calls) addusdens : 0.11s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 5.09s CPU 5.27s WALL ( 1959 calls) s_psi : 0.32s CPU 0.30s WALL ( 1959 calls) g_psi : 0.01s CPU 0.01s WALL ( 1374 calls) cdiaghg : 3.54s CPU 3.77s WALL ( 1829 calls) cegterg:over : 0.18s CPU 0.23s WALL ( 1374 calls) cegterg:upda : 0.24s CPU 0.17s WALL ( 1374 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 520 calls) cdiaghg:chol : 0.15s CPU 0.21s WALL ( 1829 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1829 calls) cdiaghg:para : 0.32s CPU 0.27s WALL ( 3658 calls) Called by h_psi: h_psi:vloc : 4.46s CPU 4.59s WALL ( 1959 calls) h_psi:vnl : 0.63s CPU 0.68s WALL ( 1959 calls) add_vuspsi : 0.42s CPU 0.40s WALL ( 1959 calls) General routines calbec : 0.26s CPU 0.35s WALL ( 2479 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.74s CPU 5.03s WALL ( 159732 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 3.05s CPU 3.17s WALL ( 160038 calls) PWSCF : 15.40s CPU 18.47s WALL This run was terminated on: 21: 8:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=