Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:22 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 29 18 5 637 297 50 Max 30 19 6 640 308 55 Sum 1069 649 199 22995 10849 1893 bravais-lattice index = 14 lattice parameter (alat) = 7.7315 a.u. unit-cell volume = 326.7923 (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)= 7.731473 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 As 5.00 74.92160 As( 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: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 24) NL pseudopotentials 0.03 Mb ( 41, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 638) G-vector shells 0.00 Mb ( 213) 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 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99570, renormalised to 16.00000 Starting wfc are 34 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= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 1.2 total cpu time spent up to now is 4.3 secs total energy = -104.16797040 Ry Harris-Foulkes estimate = -104.21156522 Ry estimated scf accuracy < 0.07421540 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 2.9 total cpu time spent up to now is 5.8 secs total energy = -104.18493984 Ry Harris-Foulkes estimate = -104.20595962 Ry estimated scf accuracy < 0.03759714 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.2 secs total energy = -104.19391376 Ry Harris-Foulkes estimate = -104.19393911 Ry estimated scf accuracy < 0.00062690 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 3.7 total cpu time spent up to now is 8.9 secs total energy = -104.19400334 Ry Harris-Foulkes estimate = -104.19400365 Ry estimated scf accuracy < 0.00000260 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.6 total cpu time spent up to now is 10.7 secs total energy = -104.19400553 Ry Harris-Foulkes estimate = -104.19400557 Ry estimated scf accuracy < 0.00000030 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.6 total cpu time spent up to now is 12.1 secs total energy = -104.19400558 Ry Harris-Foulkes estimate = -104.19400559 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 2.1 total cpu time spent up to now is 13.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -32.8786 -32.8786 -13.8202 -13.8202 -12.3742 -12.3742 -12.3742 -12.3742 -1.5180 -1.5180 9.7235 9.7235 10.0896 10.0896 10.0896 10.0896 10.8422 10.8422 10.8422 10.8423 10.8846 10.8847 11.6192 11.6192 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 ( 1357 PWs) bands (ev): -32.8766 -32.8766 -13.8311 -13.8311 -12.3992 -12.3992 -12.3771 -12.3771 -1.3444 -1.3444 8.6228 8.6228 9.1135 9.1135 9.2475 9.2475 11.1486 11.1486 11.1609 11.1609 11.2646 11.2646 12.6102 12.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1345 PWs) bands (ev): -32.8718 -32.8718 -13.8581 -13.8581 -12.4573 -12.4573 -12.3839 -12.3839 -0.8843 -0.8843 6.9375 6.9375 8.1805 8.1805 8.3037 8.3037 11.5785 11.5785 11.8087 11.8087 11.8114 11.8114 14.3562 14.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1350 PWs) bands (ev): -32.8671 -32.8671 -13.8862 -13.8862 -12.5122 -12.5122 -12.3906 -12.3906 -0.3357 -0.3357 5.6337 5.6337 7.5895 7.5895 7.7043 7.7043 12.2360 12.2360 12.6945 12.6945 12.6989 12.6989 14.9312 14.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1350 PWs) bands (ev): -32.8651 -32.8651 -13.8980 -13.8980 -12.5340 -12.5340 -12.3934 -12.3934 -0.0652 -0.0652 5.1149 5.1149 7.3887 7.3887 7.5009 7.5009 13.2071 13.2071 13.2310 13.2310 13.2394 13.2394 13.6003 13.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1357 PWs) bands (ev): -32.8766 -32.8766 -13.8311 -13.8311 -12.3992 -12.3992 -12.3771 -12.3771 -1.3444 -1.3444 8.6228 8.6228 9.1135 9.1135 9.2475 9.2475 11.1486 11.1486 11.1609 11.1609 11.2646 11.2646 12.6102 12.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1355 PWs) bands (ev): -32.8759 -32.8759 -13.8345 -13.8345 -12.4001 -12.4001 -12.3851 -12.3851 -1.2984 -1.2984 8.1510 8.1510 9.2518 9.2518 9.4371 9.4371 10.4730 10.4730 11.7470 11.7470 11.8705 11.8705 11.9589 11.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1344 PWs) bands (ev): -32.8721 -32.8721 -13.8554 -13.8554 -12.4437 -12.4437 -12.3931 -12.3931 -0.9679 -0.9679 7.0862 7.0862 8.4266 8.4266 8.7265 8.7265 10.6645 10.6645 12.0530 12.0530 12.3097 12.3097 13.2069 13.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8673 -32.8673 -13.8823 -13.8823 -12.4971 -12.4971 -12.4015 -12.4015 -0.4927 -0.4927 6.0498 6.0498 7.6388 7.6388 8.0196 8.0196 11.2711 11.2711 12.8562 12.8562 12.9479 12.9479 14.6009 14.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -32.8644 -32.8644 -13.8991 -13.8991 -12.5283 -12.5283 -12.4070 -12.4070 -0.1440 -0.1440 5.3984 5.3984 7.3426 7.3426 7.6011 7.6011 12.1923 12.1923 13.3125 13.3125 13.5399 13.5399 14.1738 14.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1359 PWs) bands (ev): -32.8651 -32.8651 -13.8954 -13.8954 -12.5219 -12.5219 -12.4055 -12.4055 -0.2089 -0.2089 5.5136 5.5136 7.4505 7.4505 7.5629 7.5629 12.4722 12.4722 12.7106 12.7106 13.3722 13.3722 14.5745 14.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1348 PWs) bands (ev): -32.8689 -32.8689 -13.8736 -13.8736 -12.4816 -12.4816 -12.3973 -12.3973 -0.6291 -0.6291 6.3622 6.3622 7.8084 7.8084 7.9975 7.9975 11.8371 11.8371 11.9849 11.9849 12.8652 12.8652 13.6810 13.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1349 PWs) bands (ev): -32.8737 -32.8737 -13.8471 -13.8471 -12.4304 -12.4304 -12.3857 -12.3857 -1.0870 -1.0870 7.5749 7.5749 8.4327 8.4327 8.7268 8.7268 11.2452 11.2452 11.8592 11.8592 11.9302 11.9302 12.3459 12.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1345 PWs) bands (ev): -32.8718 -32.8718 -13.8581 -13.8581 -12.4573 -12.4573 -12.3839 -12.3839 -0.8843 -0.8843 6.9375 6.9375 8.1805 8.1805 8.3037 8.3037 11.5785 11.5785 11.8087 11.8087 11.8114 11.8114 14.3562 14.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -32.8721 -32.8721 -13.8554 -13.8554 -12.4437 -12.4437 -12.3931 -12.3931 -0.9679 -0.9679 7.0862 7.0862 8.4266 8.4266 8.7265 8.7265 10.6645 10.6645 12.0530 12.0530 12.3097 12.3097 13.2069 13.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1331 PWs) bands (ev): -32.8695 -32.8695 -13.8675 -13.8675 -12.4563 -12.4563 -12.4114 -12.4114 -0.8485 -0.8485 6.6677 6.6677 8.7660 8.7660 8.9702 8.9702 9.7536 9.7536 12.0899 12.0899 13.2641 13.2641 13.3329 13.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8657 -32.8657 -13.8872 -13.8872 -12.4908 -12.4908 -12.4244 -12.4244 -0.5898 -0.5898 6.3200 6.3200 8.0452 8.0452 8.5018 8.5018 10.1338 10.1338 12.7128 12.7128 13.5471 13.5472 13.9204 13.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1340 PWs) bands (ev): -32.8628 -32.8628 -13.9027 -13.9027 -12.5167 -12.5167 -12.4355 -12.4355 -0.3231 -0.3231 6.0978 6.0978 7.2871 7.2871 7.9883 7.9883 10.9561 10.9561 13.4942 13.4942 13.6848 13.6848 14.3973 14.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8625 -32.8625 -13.9047 -13.9047 -12.5211 -12.5211 -12.4364 -12.4364 -0.2092 -0.2092 5.9017 5.9017 7.1406 7.1406 7.6665 7.6665 12.1014 12.1014 12.9926 12.9926 13.2151 13.2151 14.3355 14.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1340 PWs) bands (ev): -32.8650 -32.8650 -13.8927 -13.8927 -12.5063 -12.5063 -12.4210 -12.4210 -0.3404 -0.3404 5.9570 5.9570 7.4526 7.4526 7.6253 7.6253 12.2822 12.2822 13.0676 13.0676 13.1391 13.1391 13.3711 13.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1348 PWs) bands (ev): -32.8689 -32.8689 -13.8736 -13.8736 -12.4816 -12.4816 -12.3973 -12.3973 -0.6291 -0.6291 6.3622 6.3622 7.8084 7.8084 7.9975 7.9975 11.8371 11.8371 11.9849 11.9849 12.8652 12.8652 13.6810 13.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1350 PWs) bands (ev): -32.8671 -32.8671 -13.8862 -13.8862 -12.5122 -12.5122 -12.3907 -12.3907 -0.3357 -0.3357 5.6337 5.6337 7.5895 7.5895 7.7043 7.7043 12.2360 12.2360 12.6945 12.6945 12.6989 12.6989 14.9312 14.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8673 -32.8673 -13.8823 -13.8823 -12.4971 -12.4971 -12.4015 -12.4015 -0.4927 -0.4927 6.0498 6.0498 7.6388 7.6388 8.0196 8.0196 11.2711 11.2711 12.8562 12.8562 12.9479 12.9479 14.6009 14.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8657 -32.8657 -13.8872 -13.8872 -12.4908 -12.4908 -12.4244 -12.4244 -0.5898 -0.5898 6.3200 6.3200 8.0452 8.0452 8.5018 8.5018 10.1338 10.1338 12.7128 12.7128 13.5472 13.5473 13.9204 13.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1359 PWs) bands (ev): -32.8634 -32.8634 -13.8983 -13.8983 -12.5046 -12.5046 -12.4377 -12.4377 -0.5889 -0.5889 6.4225 6.4225 8.6216 8.6216 8.8535 8.8535 9.1966 9.1966 12.4780 12.4780 13.9519 13.9525 14.0353 14.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9078 -13.9078 -12.5165 -12.5165 -12.4496 -12.4496 -0.4902 -0.4902 6.5887 6.5887 7.8258 7.8258 8.4892 8.4892 9.8513 9.8513 13.1071 13.1071 13.8582 13.8582 13.9153 13.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -32.8609 -32.8609 -13.9100 -13.9100 -12.5170 -12.5170 -12.4562 -12.4562 -0.3344 -0.3344 6.7394 6.7394 6.8398 6.8398 8.0234 8.0234 10.8128 10.8128 13.4664 13.4664 13.8668 13.8668 14.0347 14.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8625 -32.8625 -13.9047 -13.9047 -12.5211 -12.5211 -12.4364 -12.4364 -0.2092 -0.2092 5.9017 5.9017 7.1406 7.1406 7.6665 7.6665 12.1014 12.1014 12.9926 12.9926 13.2151 13.2151 14.3355 14.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1359 PWs) bands (ev): -32.8651 -32.8651 -13.8954 -13.8954 -12.5219 -12.5219 -12.4055 -12.4055 -0.2089 -0.2089 5.5136 5.5136 7.4505 7.4505 7.5629 7.5629 12.4722 12.4722 12.7106 12.7106 13.3722 13.3722 14.5745 14.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1350 PWs) bands (ev): -32.8651 -32.8651 -13.8980 -13.8980 -12.5340 -12.5340 -12.3934 -12.3934 -0.0652 -0.0652 5.1149 5.1149 7.3887 7.3887 7.5009 7.5009 13.2071 13.2071 13.2310 13.2310 13.2394 13.2394 13.6003 13.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -32.8644 -32.8644 -13.8991 -13.8991 -12.5283 -12.5283 -12.4070 -12.4070 -0.1440 -0.1440 5.3984 5.3984 7.3426 7.3426 7.6011 7.6011 12.1923 12.1923 13.3125 13.3125 13.5399 13.5399 14.1738 14.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1340 PWs) bands (ev): -32.8628 -32.8628 -13.9027 -13.9027 -12.5167 -12.5167 -12.4355 -12.4355 -0.3231 -0.3231 6.0978 6.0978 7.2871 7.2871 7.9883 7.9883 10.9561 10.9561 13.4942 13.4942 13.6848 13.6848 14.3973 14.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9078 -13.9078 -12.5165 -12.5165 -12.4496 -12.4496 -0.4902 -0.4902 6.5887 6.5887 7.8258 7.8258 8.4892 8.4892 9.8513 9.8513 13.1071 13.1071 13.8582 13.8582 13.9153 13.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1362 PWs) bands (ev): -32.8608 -32.8608 -13.9104 -13.9104 -12.5225 -12.5225 -12.4486 -12.4486 -0.5567 -0.5567 6.6674 6.6674 8.6174 8.6174 8.8641 8.8641 8.9958 8.9958 12.6564 12.6564 13.7400 13.7404 13.9591 13.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -32.8721 -32.8721 -13.8554 -13.8554 -12.4437 -12.4437 -12.3931 -12.3931 -0.9679 -0.9679 7.0862 7.0862 8.4266 8.4266 8.7265 8.7265 10.6645 10.6645 12.0530 12.0530 12.3097 12.3097 13.2069 13.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1349 PWs) bands (ev): -32.8737 -32.8737 -13.8471 -13.8471 -12.4304 -12.4304 -12.3857 -12.3857 -1.0870 -1.0870 7.5749 7.5749 8.4327 8.4327 8.7268 8.7268 11.2452 11.2452 11.8592 11.8592 11.9302 11.9302 12.3459 12.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1343 PWs) bands (ev): -32.8682 -32.8682 -13.8756 -13.8756 -12.4770 -12.4770 -12.4090 -12.4090 -0.6650 -0.6650 6.4408 6.4408 8.0267 8.0267 8.1634 8.1634 10.9152 10.9152 12.5770 12.5770 13.1635 13.1635 13.2299 13.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1346 PWs) bands (ev): -32.8644 -32.8644 -13.8958 -13.8958 -12.5104 -12.5104 -12.4240 -12.4240 -0.3350 -0.3350 5.9576 5.9576 7.4448 7.4448 7.7583 7.7583 11.5503 11.5503 13.1361 13.1361 13.4492 13.4492 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1356 PWs) bands (ev): -32.8629 -32.8629 -13.9042 -13.9042 -12.5241 -12.5241 -12.4301 -12.4301 -0.1880 -0.1880 5.7619 5.7619 7.2317 7.2317 7.6136 7.6136 12.3422 12.3422 12.5172 12.5172 13.6012 13.6012 14.7295 14.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8673 -32.8673 -13.8823 -13.8823 -12.4971 -12.4971 -12.4015 -12.4015 -0.4927 -0.4927 6.0498 6.0498 7.6388 7.6388 8.0196 8.0196 11.2711 11.2711 12.8562 12.8562 12.9479 12.9479 14.6009 14.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1348 PWs) bands (ev): -32.8689 -32.8689 -13.8736 -13.8736 -12.4816 -12.4816 -12.3973 -12.3973 -0.6291 -0.6291 6.3622 6.3622 7.8084 7.8084 7.9975 7.9975 11.8371 11.8371 11.9849 11.9849 12.8652 12.8652 13.6810 13.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1343 PWs) bands (ev): -32.8682 -32.8682 -13.8756 -13.8756 -12.4770 -12.4770 -12.4090 -12.4090 -0.6650 -0.6650 6.4408 6.4408 8.0267 8.0267 8.1634 8.1634 10.9152 10.9152 12.5770 12.5770 13.1635 13.1635 13.2299 13.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8657 -32.8657 -13.8872 -13.8872 -12.4908 -12.4908 -12.4244 -12.4244 -0.5898 -0.5898 6.3200 6.3200 8.0452 8.0452 8.5018 8.5018 10.1338 10.1338 12.7128 12.7128 13.5472 13.5473 13.9204 13.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8628 -32.8628 -13.9011 -13.9011 -12.5080 -12.5080 -12.4422 -12.4422 -0.4482 -0.4482 6.3550 6.3550 7.7874 7.7874 7.9911 7.9911 10.5595 10.5595 13.0321 13.0321 13.6325 13.6325 13.9576 13.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9089 -13.9089 -12.5140 -12.5140 -12.4570 -12.4570 -0.3127 -0.3127 6.4950 6.4950 7.1328 7.1328 7.7111 7.7111 11.3487 11.3487 13.0073 13.0073 13.6653 13.6654 14.0638 14.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8619 -32.8619 -13.9065 -13.9065 -12.5146 -12.5146 -12.4501 -12.4501 -0.2607 -0.2607 6.2188 6.2188 7.1464 7.1464 7.5996 7.5996 12.3014 12.3014 12.3589 12.3589 13.5706 13.5706 13.8633 13.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1346 PWs) bands (ev): -32.8644 -32.8644 -13.8958 -13.8958 -12.5104 -12.5104 -12.4240 -12.4240 -0.3350 -0.3350 5.9576 5.9576 7.4448 7.4448 7.7583 7.7583 11.5503 11.5503 13.1361 13.1361 13.4492 13.4492 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1344 PWs) bands (ev): -32.8644 -32.8644 -13.8991 -13.8991 -12.5283 -12.5283 -12.4070 -12.4070 -0.1440 -0.1440 5.3984 5.3984 7.3426 7.3426 7.6011 7.6011 12.1923 12.1923 13.3125 13.3125 13.5399 13.5399 14.1738 14.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1359 PWs) bands (ev): -32.8651 -32.8651 -13.8954 -13.8954 -12.5219 -12.5219 -12.4055 -12.4055 -0.2089 -0.2089 5.5136 5.5136 7.4505 7.4505 7.5629 7.5629 12.4722 12.4722 12.7106 12.7106 13.3722 13.3722 14.5745 14.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1346 PWs) bands (ev): -32.8644 -32.8644 -13.8958 -13.8958 -12.5104 -12.5104 -12.4240 -12.4240 -0.3350 -0.3350 5.9576 5.9576 7.4448 7.4448 7.7583 7.7583 11.5503 11.5503 13.1361 13.1361 13.4492 13.4492 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8628 -32.8628 -13.9011 -13.9011 -12.5080 -12.5080 -12.4422 -12.4422 -0.4482 -0.4482 6.3550 6.3550 7.7874 7.7874 7.9911 7.9911 10.5595 10.5595 13.0321 13.0321 13.6325 13.6325 13.9576 13.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1343 PWs) bands (ev): -32.8613 -32.8613 -13.9078 -13.9078 -12.5165 -12.5165 -12.4496 -12.4496 -0.4902 -0.4902 6.5887 6.5887 7.8258 7.8258 8.4892 8.4892 9.8513 9.8513 13.1071 13.1071 13.8582 13.8582 13.9153 13.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1350 PWs) bands (ev): -32.8607 -32.8607 -13.9109 -13.9109 -12.5159 -12.5159 -12.4591 -12.4591 -0.4369 -0.4369 6.7495 6.7495 7.6883 7.6883 7.8661 7.8661 10.4558 10.4558 13.1087 13.1087 13.6162 13.6162 13.9891 13.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9089 -13.9089 -12.5140 -12.5140 -12.4570 -12.4570 -0.3127 -0.3127 6.4950 6.4950 7.1328 7.1328 7.7111 7.7111 11.3487 11.3487 13.0073 13.0073 13.6654 13.6654 14.0639 14.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1356 PWs) bands (ev): -32.8629 -32.8629 -13.9042 -13.9042 -12.5241 -12.5241 -12.4301 -12.4301 -0.1880 -0.1880 5.7619 5.7619 7.2317 7.2317 7.6136 7.6136 12.3422 12.3422 12.5172 12.5172 13.6012 13.6012 14.7295 14.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1340 PWs) bands (ev): -32.8628 -32.8628 -13.9027 -13.9027 -12.5167 -12.5167 -12.4355 -12.4355 -0.3231 -0.3231 6.0978 6.0978 7.2871 7.2871 7.9883 7.9883 10.9561 10.9561 13.4942 13.4942 13.6848 13.6848 14.3973 14.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1346 PWs) bands (ev): -32.8644 -32.8644 -13.8958 -13.8958 -12.5104 -12.5104 -12.4240 -12.4240 -0.3350 -0.3350 5.9576 5.9576 7.4448 7.4448 7.7583 7.7583 11.5503 11.5503 13.1361 13.1361 13.4492 13.4492 14.0521 14.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1340 PWs) bands (ev): -32.8650 -32.8650 -13.8927 -13.8927 -12.5063 -12.5063 -12.4210 -12.4210 -0.3404 -0.3404 5.9570 5.9570 7.4526 7.4526 7.6253 7.6253 12.2822 12.2822 13.0676 13.0676 13.1391 13.1391 13.3711 13.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9089 -13.9089 -12.5140 -12.5140 -12.4570 -12.4570 -0.3127 -0.3127 6.4950 6.4950 7.1328 7.1328 7.7111 7.7111 11.3487 11.3487 13.0073 13.0073 13.6654 13.6654 14.0638 14.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1348 PWs) bands (ev): -32.8607 -32.8607 -13.9113 -13.9113 -12.5053 -12.5053 -12.4737 -12.4737 -0.3088 -0.3088 7.0100 7.0100 7.0707 7.0707 7.1868 7.1868 12.2293 12.2293 12.2956 12.2956 13.3081 13.3083 13.9876 13.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1339 PWs) bands (ev): -32.8625 -32.8625 -13.9047 -13.9047 -12.5211 -12.5211 -12.4364 -12.4364 -0.2092 -0.2092 5.9017 5.9017 7.1406 7.1406 7.6665 7.6665 12.1014 12.1014 12.9926 12.9926 13.2151 13.2151 14.3355 14.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1356 PWs) bands (ev): -32.8629 -32.8629 -13.9042 -13.9042 -12.5241 -12.5241 -12.4301 -12.4301 -0.1880 -0.1880 5.7619 5.7619 7.2317 7.2317 7.6136 7.6136 12.3422 12.3422 12.5172 12.5172 13.6012 13.6012 14.7295 14.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8619 -32.8619 -13.9065 -13.9065 -12.5146 -12.5146 -12.4501 -12.4501 -0.2607 -0.2607 6.2188 6.2188 7.1464 7.1464 7.5996 7.5996 12.3014 12.3014 12.3589 12.3589 13.5706 13.5706 13.8633 13.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1342 PWs) bands (ev): -32.8613 -32.8613 -13.9089 -13.9089 -12.5140 -12.5140 -12.4570 -12.4570 -0.3127 -0.3127 6.4950 6.4950 7.1328 7.1328 7.7111 7.7111 11.3487 11.3487 13.0073 13.0073 13.6653 13.6653 14.0638 14.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1334 PWs) bands (ev): -32.8609 -32.8609 -13.9100 -13.9100 -12.5170 -12.5170 -12.4562 -12.4562 -0.3344 -0.3344 6.7394 6.7394 6.8398 6.8398 8.0234 8.0234 10.8128 10.8128 13.4664 13.4664 13.8668 13.8668 14.0347 14.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.3491 ev ! total energy = -104.19400558 Ry Harris-Foulkes estimate = -104.19400558 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.53989042 Ry hartree contribution = 14.05827340 Ry xc contribution = -29.52803099 Ry ewald contribution = -72.18435699 Ry smearing contrib. (-TS) = -0.00000058 Ry convergence has been achieved in 7 iterations Writing output data file YAs.save init_run : 0.57s CPU 0.65s WALL ( 1 calls) electrons : 10.86s CPU 11.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.50s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.09s CPU 9.47s WALL ( 8 calls) sum_band : 1.62s CPU 1.65s WALL ( 8 calls) v_of_rho : 0.02s 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 : 0.13s CPU 0.14s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 1105 calls) cegterg : 8.79s CPU 9.04s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.55s WALL ( 520 calls) addusdens : 0.07s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 4.80s CPU 4.95s WALL ( 1936 calls) s_psi : 0.16s CPU 0.18s WALL ( 1936 calls) g_psi : 0.00s CPU 0.01s WALL ( 1351 calls) cdiaghg : 3.58s CPU 3.64s WALL ( 1806 calls) cegterg:over : 0.23s CPU 0.22s WALL ( 1351 calls) cegterg:upda : 0.16s CPU 0.17s WALL ( 1351 calls) cegterg:last : 0.09s CPU 0.08s WALL ( 520 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 1806 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1806 calls) cdiaghg:para : 0.22s CPU 0.27s WALL ( 3612 calls) Called by h_psi: h_psi:vloc : 4.30s CPU 4.49s WALL ( 1936 calls) h_psi:vnl : 0.48s CPU 0.45s WALL ( 1936 calls) add_vuspsi : 0.27s CPU 0.24s WALL ( 1936 calls) General routines calbec : 0.32s CPU 0.28s WALL ( 2456 calls) fft : 0.03s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.73s CPU 4.92s WALL ( 156688 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.99s CPU 3.12s WALL ( 156994 calls) PWSCF : 13.58s CPU 15.37s WALL This run was terminated on: 13:23:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=