Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 34 21 6 799 392 66 Max 35 22 7 803 406 69 Sum 1237 769 241 28811 14331 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.5364 a.u. unit-cell volume = 302.6731 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.536383 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 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: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 114, 24) NL pseudopotentials 0.04 Mb ( 57, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 799) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 114, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.97715, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 20.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 4.6 secs total energy = -107.98070756 Ry Harris-Foulkes estimate = -108.22643066 Ry estimated scf accuracy < 0.31195958 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 2.6 total cpu time spent up to now is 6.4 secs total energy = -108.00736253 Ry Harris-Foulkes estimate = -108.24994573 Ry estimated scf accuracy < 0.55055560 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.9 secs total energy = -108.12563427 Ry Harris-Foulkes estimate = -108.12881733 Ry estimated scf accuracy < 0.00745278 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-05, avg # of iterations = 3.5 total cpu time spent up to now is 9.8 secs total energy = -108.12762361 Ry Harris-Foulkes estimate = -108.12786704 Ry estimated scf accuracy < 0.00057799 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 3.3 total cpu time spent up to now is 11.6 secs total energy = -108.12770403 Ry Harris-Foulkes estimate = -108.12770762 Ry estimated scf accuracy < 0.00000958 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 2.8 total cpu time spent up to now is 13.3 secs total energy = -108.12770667 Ry Harris-Foulkes estimate = -108.12770729 Ry estimated scf accuracy < 0.00000149 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -108.12770682 Ry Harris-Foulkes estimate = -108.12770683 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -21.0853 -21.0853 -16.5232 -16.5232 -5.4367 -5.4367 -4.5376 -4.5376 -4.5376 -4.5376 1.9693 1.9693 2.0508 2.0508 2.0508 2.0508 7.8324 7.8324 12.0556 12.0556 12.0556 12.0556 12.0796 12.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1829 PWs) bands (ev): -21.0656 -21.0656 -16.5394 -16.5394 -5.4659 -5.4659 -4.5932 -4.5932 -4.5448 -4.5448 1.8830 1.8830 1.9630 1.9630 1.9933 1.9933 8.2760 8.2760 11.7721 11.7721 12.2791 12.2791 12.2972 12.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1820 PWs) bands (ev): -21.0172 -21.0172 -16.5792 -16.5792 -5.5451 -5.5451 -4.7138 -4.7138 -4.5617 -4.5617 1.6513 1.6513 1.8187 1.8187 1.8580 1.8580 9.3225 9.3225 11.4906 11.4906 12.8257 12.8257 12.8508 12.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1832 PWs) bands (ev): -20.9677 -20.9677 -16.6203 -16.6203 -5.6369 -5.6369 -4.8153 -4.8153 -4.5781 -4.5781 1.4443 1.4443 1.6915 1.6915 1.7271 1.7271 10.0994 10.0994 12.0194 12.0194 13.3246 13.3246 13.3564 13.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1802 PWs) bands (ev): -20.9467 -20.9467 -16.6376 -16.6376 -5.6785 -5.6785 -4.8519 -4.8519 -4.5848 -4.5848 1.3657 1.3657 1.6407 1.6407 1.6741 1.6741 10.2483 10.2483 12.6977 12.6977 13.4991 13.4991 13.5314 13.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1829 PWs) bands (ev): -21.0656 -21.0656 -16.5394 -16.5394 -5.4659 -5.4659 -4.5932 -4.5932 -4.5448 -4.5448 1.8830 1.8830 1.9630 1.9630 1.9933 1.9933 8.2760 8.2760 11.7721 11.7721 12.2791 12.2791 12.2972 12.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -21.0594 -21.0594 -16.5430 -16.5430 -5.4790 -5.4790 -4.5892 -4.5892 -4.5837 -4.5837 1.7754 1.7754 1.9976 1.9976 2.0502 2.0502 8.3920 8.3920 11.4353 11.4353 12.4959 12.4959 12.5185 12.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1813 PWs) bands (ev): -21.0216 -21.0216 -16.5706 -16.5706 -5.5492 -5.5492 -4.7076 -4.7076 -4.6115 -4.6115 1.6235 1.6235 1.9251 1.9251 1.9854 1.9854 9.2043 9.2043 11.0482 11.0482 12.9766 12.9766 13.0631 13.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -20.9734 -20.9734 -16.6069 -16.6069 -5.6447 -5.6447 -4.8323 -4.8323 -4.6441 -4.6441 1.5392 1.5392 1.7743 1.7743 1.8509 1.8509 10.1229 10.1229 11.2752 11.2752 13.3112 13.3112 13.5578 13.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1803 PWs) bands (ev): -20.9432 -20.9432 -16.6305 -16.6305 -5.7067 -5.7067 -4.8985 -4.8985 -4.6589 -4.6589 1.4839 1.4839 1.7075 1.7075 1.7377 1.7377 10.3947 10.3947 12.1486 12.1486 13.4165 13.4165 13.7614 13.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1805 PWs) bands (ev): -20.9497 -20.9497 -16.6265 -16.6265 -5.6891 -5.6891 -4.8871 -4.8871 -4.6424 -4.6424 1.4557 1.4557 1.6699 1.6699 1.8226 1.8226 10.3822 10.3822 11.9940 11.9940 13.3636 13.3636 13.6454 13.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -20.9888 -20.9888 -16.5977 -16.5977 -5.6058 -5.6058 -4.7987 -4.7987 -4.6054 -4.6054 1.5345 1.5345 1.7179 1.7179 1.9570 1.9570 9.9037 9.9037 11.2938 11.2938 13.1303 13.1303 13.2217 13.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -21.0367 -21.0367 -16.5617 -16.5617 -5.5149 -5.5149 -4.6714 -4.6714 -4.5683 -4.5683 1.7124 1.7124 1.8410 1.8410 2.0229 2.0229 8.9026 8.9026 11.3962 11.3962 12.5353 12.5353 12.8204 12.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1820 PWs) bands (ev): -21.0172 -21.0172 -16.5792 -16.5792 -5.5451 -5.5451 -4.7138 -4.7138 -4.5617 -4.5617 1.6513 1.6513 1.8187 1.8187 1.8580 1.8580 9.3225 9.3225 11.4906 11.4906 12.8257 12.8257 12.8508 12.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1813 PWs) bands (ev): -21.0216 -21.0216 -16.5706 -16.5706 -5.5492 -5.5492 -4.7076 -4.7076 -4.6115 -4.6115 1.6235 1.6235 1.9251 1.9251 1.9854 1.9854 9.2043 9.2043 11.0482 11.0482 12.9766 12.9766 13.0631 13.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -20.9996 -20.9996 -16.5768 -16.5768 -5.6211 -5.6211 -4.7856 -4.7856 -4.7125 -4.7125 1.6154 1.6154 2.0003 2.0003 2.0643 2.0643 9.6204 9.6204 10.4268 10.4268 13.6854 13.6854 13.7249 13.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1801 PWs) bands (ev): -20.9636 -20.9636 -16.5944 -16.5944 -5.7247 -5.7247 -4.9280 -4.9280 -4.7666 -4.7666 1.7026 1.7026 1.9429 1.9429 2.0114 2.0114 10.1839 10.1839 10.5306 10.5306 13.5182 13.5182 14.2699 14.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9346 -20.9346 -16.6132 -16.6132 -5.7948 -5.7948 -5.0148 -5.0148 -4.7894 -4.7894 1.7449 1.7449 1.8679 1.8679 1.8929 1.8929 10.3905 10.3905 11.5662 11.5662 13.0208 13.0208 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1810 PWs) bands (ev): -20.9301 -20.9301 -16.6220 -16.6220 -5.7825 -5.7825 -5.0198 -5.0198 -4.7567 -4.7567 1.5901 1.5901 1.7510 1.7510 1.9924 1.9924 10.7472 10.7472 11.7491 11.7491 13.0162 13.0162 14.4372 14.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -20.9527 -20.9527 -16.6154 -16.6154 -5.7010 -5.7010 -4.9339 -4.9339 -4.6827 -4.6827 1.5025 1.5025 1.6849 1.6849 2.0327 2.0327 10.6893 10.6893 11.2431 11.2431 13.1164 13.1164 13.8615 13.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -20.9888 -20.9888 -16.5977 -16.5977 -5.6058 -5.6058 -4.7987 -4.7987 -4.6054 -4.6054 1.5345 1.5345 1.7179 1.7179 1.9570 1.9570 9.9037 9.9037 11.2938 11.2938 13.1303 13.1303 13.2217 13.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1832 PWs) bands (ev): -20.9677 -20.9677 -16.6203 -16.6203 -5.6369 -5.6369 -4.8153 -4.8153 -4.5781 -4.5781 1.4443 1.4443 1.6915 1.6915 1.7271 1.7271 10.0994 10.0994 12.0194 12.0194 13.3246 13.3246 13.3564 13.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -20.9734 -20.9734 -16.6069 -16.6069 -5.6447 -5.6447 -4.8323 -4.8323 -4.6441 -4.6441 1.5392 1.5392 1.7743 1.7743 1.8509 1.8509 10.1229 10.1229 11.2752 11.2752 13.3112 13.3112 13.5578 13.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1801 PWs) bands (ev): -20.9636 -20.9636 -16.5944 -16.5944 -5.7247 -5.7247 -4.9280 -4.9280 -4.7666 -4.7666 1.7026 1.7026 1.9429 1.9429 2.0114 2.0114 10.1839 10.1839 10.5306 10.5306 13.5182 13.5182 14.2699 14.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1780 PWs) bands (ev): -20.9440 -20.9440 -16.5900 -16.5900 -5.8417 -5.8417 -5.0607 -5.0607 -4.8339 -4.8339 1.8950 1.8950 2.0254 2.0254 2.0977 2.0977 9.7164 9.7164 10.9135 10.9135 13.6180 13.6180 15.3040 15.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1794 PWs) bands (ev): -20.9259 -20.9259 -16.5961 -16.5961 -5.9115 -5.9115 -5.1285 -5.1285 -4.8644 -4.8644 1.9651 1.9651 2.0378 2.0378 2.0519 2.0519 9.7621 9.7621 11.5682 11.5682 13.1313 13.1313 15.4159 15.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1790 PWs) bands (ev): -20.9202 -20.9202 -16.6093 -16.6093 -5.8807 -5.8807 -5.1136 -5.1136 -4.8427 -4.8427 1.7920 1.7920 1.9003 1.9003 2.0856 2.0856 10.2914 10.2914 12.3077 12.3077 12.3918 12.3918 15.4574 15.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1810 PWs) bands (ev): -20.9301 -20.9301 -16.6220 -16.6220 -5.7825 -5.7825 -5.0198 -5.0198 -4.7567 -4.7567 1.5901 1.5901 1.7510 1.7510 1.9924 1.9924 10.7472 10.7472 11.7491 11.7491 13.0162 13.0162 14.4372 14.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1805 PWs) bands (ev): -20.9497 -20.9497 -16.6265 -16.6265 -5.6891 -5.6891 -4.8871 -4.8871 -4.6424 -4.6424 1.4557 1.4557 1.6699 1.6699 1.8226 1.8226 10.3822 10.3822 11.9940 11.9940 13.3636 13.3636 13.6454 13.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1802 PWs) bands (ev): -20.9467 -20.9467 -16.6376 -16.6376 -5.6785 -5.6785 -4.8519 -4.8519 -4.5848 -4.5848 1.3657 1.3657 1.6407 1.6407 1.6741 1.6741 10.2483 10.2483 12.6977 12.6977 13.4991 13.4991 13.5314 13.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1803 PWs) bands (ev): -20.9432 -20.9432 -16.6305 -16.6305 -5.7067 -5.7067 -4.8985 -4.8985 -4.6589 -4.6589 1.4839 1.4839 1.7075 1.7075 1.7377 1.7377 10.3947 10.3947 12.1486 12.1486 13.4165 13.4165 13.7614 13.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9346 -20.9346 -16.6132 -16.6132 -5.7948 -5.7948 -5.0148 -5.0148 -4.7894 -4.7894 1.7449 1.7449 1.8679 1.8679 1.8929 1.8929 10.3905 10.3905 11.5662 11.5662 13.0208 13.0208 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1794 PWs) bands (ev): -20.9259 -20.9259 -16.5961 -16.5961 -5.9115 -5.9115 -5.1285 -5.1285 -4.8644 -4.8644 1.9651 1.9651 2.0378 2.0378 2.0519 2.0519 9.7621 9.7621 11.5682 11.5682 13.1313 13.1313 15.4159 15.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1772 PWs) bands (ev): -20.9223 -20.9223 -16.5891 -16.5891 -5.9670 -5.9670 -5.1726 -5.1726 -4.8836 -4.8836 2.0394 2.0394 2.1166 2.1166 2.1200 2.1200 9.4690 9.4690 11.4665 11.4665 13.5384 13.5384 15.7744 15.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1813 PWs) bands (ev): -21.0216 -21.0216 -16.5706 -16.5706 -5.5492 -5.5492 -4.7076 -4.7076 -4.6115 -4.6115 1.6235 1.6235 1.9251 1.9251 1.9854 1.9854 9.2043 9.2043 11.0482 11.0482 12.9766 12.9766 13.0631 13.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -21.0367 -21.0367 -16.5617 -16.5617 -5.5149 -5.5149 -4.6714 -4.6714 -4.5683 -4.5683 1.7124 1.7124 1.8410 1.8410 2.0229 2.0229 8.9026 8.9026 11.3962 11.3962 12.5353 12.5353 12.8204 12.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1816 PWs) bands (ev): -20.9848 -20.9848 -16.5925 -16.5925 -5.6355 -5.6355 -4.8299 -4.8299 -4.6728 -4.6728 1.5809 1.5809 1.8129 1.8129 2.0301 2.0301 10.0128 10.0128 10.7513 10.7513 13.3346 13.3346 13.5935 13.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -20.9474 -20.9474 -16.6148 -16.6148 -5.7280 -5.7280 -4.9532 -4.9532 -4.7203 -4.7203 1.5864 1.5864 1.7417 1.7417 1.9761 1.9761 10.5953 10.5953 11.2359 11.2359 13.1386 13.1386 14.1578 14.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -20.9317 -20.9317 -16.6242 -16.6242 -5.7685 -5.7685 -5.0002 -5.0002 -4.7401 -4.7401 1.5625 1.5625 1.8223 1.8223 1.8675 1.8675 10.6971 10.6971 11.7606 11.7606 13.1093 13.1093 14.3049 14.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1824 PWs) bands (ev): -20.9734 -20.9734 -16.6069 -16.6069 -5.6447 -5.6447 -4.8323 -4.8323 -4.6441 -4.6441 1.5392 1.5392 1.7743 1.7743 1.8509 1.8509 10.1229 10.1229 11.2752 11.2752 13.3112 13.3112 13.5578 13.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1825 PWs) bands (ev): -20.9888 -20.9888 -16.5977 -16.5977 -5.6058 -5.6058 -4.7987 -4.7987 -4.6054 -4.6054 1.5345 1.5345 1.7179 1.7179 1.9570 1.9570 9.9037 9.9037 11.2938 11.2938 13.1303 13.1303 13.2217 13.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1816 PWs) bands (ev): -20.9848 -20.9848 -16.5925 -16.5925 -5.6355 -5.6355 -4.8299 -4.8299 -4.6728 -4.6728 1.5809 1.5809 1.8129 1.8129 2.0301 2.0301 10.0128 10.0128 10.7513 10.7513 13.3346 13.3346 13.5935 13.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1801 PWs) bands (ev): -20.9636 -20.9636 -16.5944 -16.5944 -5.7247 -5.7247 -4.9280 -4.9280 -4.7666 -4.7666 1.7026 1.7026 1.9429 1.9429 2.0114 2.0114 10.1839 10.1839 10.5306 10.5306 13.5182 13.5182 14.2699 14.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -20.9376 -20.9376 -16.6023 -16.6023 -5.8206 -5.8206 -5.0522 -5.0522 -4.8127 -4.8127 1.8096 1.8096 1.8950 1.8950 2.0592 2.0592 10.1575 10.1575 11.2358 11.2358 13.0447 13.0447 15.1504 15.1509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9219 -20.9219 -16.6115 -16.6115 -5.8579 -5.8579 -5.1163 -5.1163 -4.8167 -4.8167 1.6821 1.6821 1.9994 1.9994 2.0237 2.0237 10.5652 10.5652 11.7571 11.7571 12.6009 12.6009 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -20.9260 -20.9260 -16.6166 -16.6166 -5.8156 -5.8156 -5.0801 -5.0801 -4.7813 -4.7813 1.6015 1.6015 1.8626 1.8626 2.0595 2.0595 11.0759 11.0759 11.2503 11.2503 12.8166 12.8166 15.0909 15.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -20.9474 -20.9474 -16.6148 -16.6148 -5.7280 -5.7280 -4.9532 -4.9532 -4.7203 -4.7203 1.5864 1.5864 1.7417 1.7417 1.9761 1.9761 10.5953 10.5953 11.2359 11.2359 13.1386 13.1386 14.1578 14.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1803 PWs) bands (ev): -20.9432 -20.9432 -16.6305 -16.6305 -5.7067 -5.7067 -4.8985 -4.8985 -4.6589 -4.6589 1.4839 1.4839 1.7075 1.7075 1.7377 1.7377 10.3947 10.3947 12.1486 12.1486 13.4165 13.4165 13.7614 13.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1805 PWs) bands (ev): -20.9497 -20.9497 -16.6265 -16.6265 -5.6891 -5.6891 -4.8871 -4.8871 -4.6424 -4.6424 1.4557 1.4557 1.6699 1.6699 1.8226 1.8226 10.3822 10.3822 11.9940 11.9940 13.3636 13.3636 13.6454 13.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -20.9474 -20.9474 -16.6148 -16.6148 -5.7280 -5.7280 -4.9532 -4.9532 -4.7203 -4.7203 1.5864 1.5864 1.7417 1.7417 1.9761 1.9761 10.5953 10.5953 11.2359 11.2359 13.1386 13.1386 14.1578 14.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -20.9376 -20.9376 -16.6023 -16.6023 -5.8206 -5.8206 -5.0522 -5.0522 -4.8127 -4.8127 1.8096 1.8096 1.8950 1.8950 2.0592 2.0592 10.1575 10.1575 11.2358 11.2358 13.0447 13.0447 15.1504 15.1509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1794 PWs) bands (ev): -20.9259 -20.9259 -16.5961 -16.5961 -5.9115 -5.9115 -5.1285 -5.1285 -4.8644 -4.8644 1.9651 1.9651 2.0378 2.0378 2.0519 2.0519 9.7621 9.7621 11.5682 11.5682 13.1313 13.1313 15.4159 15.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1796 PWs) bands (ev): -20.9195 -20.9195 -16.5999 -16.5999 -5.9261 -5.9261 -5.1578 -5.1578 -4.8639 -4.8639 1.8503 1.8503 2.0740 2.0740 2.1046 2.1046 9.9410 9.9410 11.9398 11.9398 12.6822 12.6822 15.4274 15.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9219 -20.9219 -16.6115 -16.6115 -5.8579 -5.8579 -5.1163 -5.1163 -4.8167 -4.8167 1.6821 1.6821 1.9994 1.9994 2.0237 2.0237 10.5652 10.5652 11.7571 11.7571 12.6009 12.6009 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -20.9317 -20.9317 -16.6242 -16.6242 -5.7685 -5.7685 -5.0002 -5.0002 -4.7401 -4.7401 1.5625 1.5625 1.8223 1.8223 1.8675 1.8675 10.6971 10.6971 11.7606 11.7606 13.1093 13.1093 14.3049 14.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9346 -20.9346 -16.6132 -16.6132 -5.7948 -5.7948 -5.0148 -5.0148 -4.7894 -4.7894 1.7449 1.7449 1.8679 1.8679 1.8929 1.8929 10.3905 10.3905 11.5662 11.5662 13.0208 13.0208 14.4631 14.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1808 PWs) bands (ev): -20.9474 -20.9474 -16.6148 -16.6148 -5.7280 -5.7280 -4.9532 -4.9532 -4.7203 -4.7203 1.5864 1.5864 1.7417 1.7417 1.9761 1.9761 10.5953 10.5953 11.2359 11.2359 13.1386 13.1386 14.1578 14.1578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1812 PWs) bands (ev): -20.9527 -20.9527 -16.6154 -16.6154 -5.7010 -5.7010 -4.9339 -4.9339 -4.6827 -4.6827 1.5025 1.5025 1.6849 1.6849 2.0327 2.0327 10.6893 10.6893 11.2431 11.2431 13.1164 13.1164 13.8615 13.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9219 -20.9219 -16.6115 -16.6115 -5.8579 -5.8579 -5.1163 -5.1163 -4.8167 -4.8167 1.6821 1.6821 1.9994 1.9994 2.0237 2.0237 10.5652 10.5652 11.7571 11.7571 12.6009 12.6009 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -20.9166 -20.9166 -16.6106 -16.6106 -5.8814 -5.8814 -5.1692 -5.1692 -4.8185 -4.8185 1.6352 1.6352 2.0662 2.0662 2.0861 2.0861 11.1544 11.1544 11.1906 11.1906 12.5526 12.5526 14.7677 14.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1810 PWs) bands (ev): -20.9301 -20.9301 -16.6220 -16.6220 -5.7825 -5.7825 -5.0198 -5.0198 -4.7567 -4.7567 1.5901 1.5901 1.7510 1.7510 1.9924 1.9924 10.7472 10.7472 11.7491 11.7491 13.0162 13.0162 14.4372 14.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1800 PWs) bands (ev): -20.9317 -20.9317 -16.6242 -16.6242 -5.7685 -5.7685 -5.0002 -5.0002 -4.7401 -4.7401 1.5625 1.5625 1.8223 1.8223 1.8675 1.8675 10.6971 10.6971 11.7606 11.7606 13.1093 13.1093 14.3049 14.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1807 PWs) bands (ev): -20.9260 -20.9260 -16.6166 -16.6166 -5.8156 -5.8156 -5.0801 -5.0801 -4.7813 -4.7813 1.6015 1.6015 1.8626 1.8626 2.0595 2.0595 11.0759 11.0759 11.2503 11.2503 12.8166 12.8166 15.0914 15.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1804 PWs) bands (ev): -20.9219 -20.9219 -16.6115 -16.6115 -5.8579 -5.8579 -5.1163 -5.1163 -4.8167 -4.8167 1.6821 1.6821 1.9994 1.9994 2.0237 2.0237 10.5652 10.5652 11.7571 11.7571 12.6009 12.6009 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1790 PWs) bands (ev): -20.9202 -20.9202 -16.6093 -16.6093 -5.8807 -5.8807 -5.1136 -5.1136 -4.8427 -4.8427 1.7920 1.7920 1.9003 1.9003 2.0856 2.0856 10.2914 10.2914 12.3077 12.3077 12.3918 12.3918 15.4565 15.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.5731 ev ! total energy = -108.12770683 Ry Harris-Foulkes estimate = -108.12770683 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.57095018 Ry hartree contribution = 26.33459030 Ry xc contribution = -29.08531787 Ry ewald contribution = -68.80602907 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbF.save init_run : 0.53s CPU 0.61s WALL ( 1 calls) electrons : 13.67s CPU 14.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.54s CPU 12.02s WALL ( 8 calls) sum_band : 1.94s CPU 1.99s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.16s CPU 0.18s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1105 calls) cegterg : 11.21s CPU 11.41s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.55s WALL ( 520 calls) addusdens : 0.08s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 6.33s CPU 6.48s WALL ( 2168 calls) s_psi : 0.20s CPU 0.20s WALL ( 2168 calls) g_psi : 0.01s CPU 0.01s WALL ( 1583 calls) cdiaghg : 4.23s CPU 4.28s WALL ( 2103 calls) cegterg:over : 0.24s CPU 0.26s WALL ( 1583 calls) cegterg:upda : 0.22s CPU 0.21s WALL ( 1583 calls) cegterg:last : 0.09s CPU 0.09s WALL ( 520 calls) cdiaghg:chol : 0.22s CPU 0.24s WALL ( 2103 calls) cdiaghg:inve : 0.07s CPU 0.05s WALL ( 2103 calls) cdiaghg:para : 0.28s CPU 0.31s WALL ( 4206 calls) Called by h_psi: h_psi:vloc : 5.79s CPU 5.98s WALL ( 2168 calls) h_psi:vnl : 0.53s CPU 0.49s WALL ( 2168 calls) add_vuspsi : 0.28s CPU 0.25s WALL ( 2168 calls) General routines calbec : 0.32s CPU 0.30s WALL ( 2688 calls) fft : 0.06s CPU 0.05s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 6.43s CPU 6.60s WALL ( 157008 calls) interpolate : 0.03s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 3.25s CPU 3.34s WALL ( 157339 calls) PWSCF : 16.41s CPU 19.41s WALL This run was terminated on: 18:26:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=