Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:20 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 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 37 37 10 897 897 137 Max 38 38 11 900 900 143 Sum 1345 1345 379 32311 32311 5029 bravais-lattice index = 14 lattice parameter (alat) = 6.8543 a.u. unit-cell volume = 227.7019 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.854260 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 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: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 228, 18) NL pseudopotentials 0.08 Mb ( 114, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 228, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.99538, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 22.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.7 total cpu time spent up to now is 7.5 secs total energy = -49.72551365 Ry Harris-Foulkes estimate = -49.73517642 Ry estimated scf accuracy < 0.02081515 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.0 secs total energy = -49.73047686 Ry Harris-Foulkes estimate = -49.73188025 Ry estimated scf accuracy < 0.00307130 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 2.2 total cpu time spent up to now is 12.4 secs total energy = -49.73121263 Ry Harris-Foulkes estimate = -49.73111766 Ry estimated scf accuracy < 0.00012368 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 2.7 total cpu time spent up to now is 15.1 secs total energy = -49.73123238 Ry Harris-Foulkes estimate = -49.73123173 Ry estimated scf accuracy < 0.00000096 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-09, avg # of iterations = 2.6 total cpu time spent up to now is 17.7 secs total energy = -49.73123284 Ry Harris-Foulkes estimate = -49.73123285 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -41.8487 -41.8487 -11.7530 -11.7530 1.5535 1.5535 1.6869 1.6869 1.6869 1.6869 7.9641 7.9641 13.4351 13.4351 13.4351 13.4352 13.4366 13.4366 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 k = 0.0000 0.0000 0.1531 ( 3990 PWs) bands (ev): -41.8483 -41.8483 -11.6776 -11.6776 1.1083 1.1083 1.5650 1.5650 1.6457 1.6457 8.4265 8.4265 12.7021 12.7021 13.3602 13.3602 13.3610 13.3610 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 k = 0.0000 0.0000 0.3062 ( 3996 PWs) bands (ev): -41.8473 -41.8473 -11.4854 -11.4854 0.0602 0.0602 1.4659 1.4659 1.5514 1.5514 8.8509 8.8509 12.2540 12.2540 12.2549 12.2549 12.5689 12.5689 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 k = 0.0000 0.0000 0.4593 ( 4008 PWs) bands (ev): -41.8463 -41.8463 -11.2766 -11.2766 -0.8304 -0.8304 1.3785 1.3785 1.4641 1.4641 8.5703 8.5703 11.3800 11.3800 11.3802 11.3802 13.7870 13.7870 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 k = 0.0000 0.0000-0.6124 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1844 -11.1844 -1.1721 -1.1721 1.3443 1.3443 1.4298 1.4298 8.3832 8.3832 11.0770 11.0770 11.0776 11.0776 14.6108 14.6108 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 k = 0.0000 0.1443-0.0510 ( 3990 PWs) bands (ev): -41.8483 -41.8483 -11.6776 -11.6776 1.1083 1.1083 1.5650 1.5650 1.6457 1.6457 8.4265 8.4265 12.7021 12.7021 13.3602 13.3602 13.3610 13.3610 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 k = 0.0000 0.1443 0.1021 ( 3991 PWs) bands (ev): -41.8481 -41.8481 -11.6516 -11.6516 1.1563 1.1563 1.4306 1.4306 1.5036 1.5036 8.6732 8.6732 12.4959 12.4959 13.0506 13.0506 13.5399 13.5399 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 k = 0.0000 0.1443 0.2552 ( 4004 PWs) bands (ev): -41.8474 -41.8474 -11.4956 -11.4956 0.3487 0.3487 1.2823 1.2823 1.3865 1.3865 9.3622 9.3622 11.8357 11.8357 11.9343 11.9343 13.1875 13.1875 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 k = 0.0000 0.1443 0.4082 ( 3996 PWs) bands (ev): -41.8464 -41.8464 -11.2872 -11.2872 -0.5515 -0.5515 1.1560 1.1560 1.2425 1.2425 9.2961 9.2961 11.1488 11.1488 12.2354 12.2354 12.6681 12.6681 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 k = 0.0000 0.1443-0.6634 ( 4013 PWs) bands (ev): -41.8458 -41.8458 -11.1509 -11.1509 -1.0463 -1.0463 0.9813 0.9813 1.2506 1.2506 9.0023 9.0023 10.9558 10.9558 11.5580 11.5580 13.9457 13.9457 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 k = 0.0000 0.1443-0.5103 ( 4013 PWs) bands (ev): -41.8460 -41.8460 -11.1829 -11.1829 -0.9264 -0.9264 0.8903 0.8903 1.3781 1.3781 9.0409 9.0409 11.2538 11.2538 11.3904 11.3904 13.7202 13.7202 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 k = 0.0000 0.1443-0.3572 ( 4018 PWs) bands (ev): -41.8467 -41.8467 -11.3594 -11.3594 -0.2558 -0.2558 0.9668 0.9668 1.5387 1.5387 9.3062 9.3062 11.7963 11.7963 11.8060 11.8060 12.5991 12.5991 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 k = 0.0000 0.1443-0.2041 ( 4019 PWs) bands (ev): -41.8477 -41.8477 -11.5619 -11.5619 0.5983 0.5983 1.2464 1.2464 1.6383 1.6383 9.0066 9.0066 12.0649 12.0649 12.7448 12.7448 12.9043 12.9043 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 k = 0.0000 0.2887-0.1021 ( 3996 PWs) bands (ev): -41.8473 -41.8473 -11.4854 -11.4854 0.0602 0.0602 1.4659 1.4659 1.5514 1.5514 8.8509 8.8509 12.2540 12.2540 12.2549 12.2549 12.5689 12.5689 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 k = 0.0000 0.2887 0.0510 ( 4004 PWs) bands (ev): -41.8474 -41.8474 -11.4956 -11.4956 0.3487 0.3487 1.2823 1.2823 1.3865 1.3865 9.3622 9.3622 11.8357 11.8357 11.9343 11.9343 13.1875 13.1875 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 k = 0.0000 0.2887 0.2041 ( 4016 PWs) bands (ev): -41.8469 -41.8469 -11.3849 -11.3849 0.1311 0.1311 1.0168 1.0168 1.0944 1.0944 10.1665 10.1665 11.1258 11.1258 11.3318 11.3318 14.0855 14.0856 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 k = 0.0000 0.2887 0.3572 ( 4030 PWs) bands (ev): -41.8461 -41.8461 -11.2082 -11.2082 -0.4757 -0.4757 0.7679 0.7679 0.9188 0.9188 10.1226 10.1226 10.8990 10.8990 11.6037 11.6037 13.7382 13.7382 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 k = 0.0000 0.2887-0.7144 ( 4020 PWs) bands (ev): -41.8455 -41.8455 -11.0670 -11.0670 -0.8434 -0.8434 0.3516 0.3516 0.9330 0.9330 9.7757 9.7757 11.1935 11.1935 12.5234 12.5234 12.8427 12.8427 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 k = 0.0000 0.2887-0.5613 ( 4021 PWs) bands (ev): -41.8455 -41.8455 -11.0555 -11.0555 -0.7570 -0.7570 0.0264 0.0264 1.1128 1.1128 9.7054 9.7054 11.5883 11.5883 12.1520 12.1520 13.0324 13.0324 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 k = 0.0000 0.2887-0.4082 ( 4015 PWs) bands (ev): -41.8460 -41.8460 -11.1814 -11.1814 -0.4594 -0.4594 0.2057 0.2057 1.3640 1.3640 9.8036 9.8036 11.7891 11.7891 11.8012 11.8012 12.3653 12.3653 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 k = 0.0000 0.2887-0.2552 ( 4018 PWs) bands (ev): -41.8467 -41.8467 -11.3594 -11.3594 -0.2558 -0.2558 0.9668 0.9668 1.5387 1.5387 9.3062 9.3062 11.7963 11.7963 11.8060 11.8060 12.5991 12.5991 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 k = 0.0000 0.4330-0.1531 ( 4008 PWs) bands (ev): -41.8463 -41.8463 -11.2766 -11.2766 -0.8304 -0.8304 1.3785 1.3785 1.4641 1.4641 8.5703 8.5703 11.3800 11.3800 11.3802 11.3802 13.7870 13.7870 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 k = 0.0000 0.4330-0.0000 ( 3996 PWs) bands (ev): -41.8464 -41.8464 -11.2872 -11.2872 -0.5515 -0.5515 1.1560 1.1560 1.2425 1.2425 9.2961 9.2961 11.1488 11.1488 12.2354 12.2354 12.6681 12.6681 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 k = 0.0000 0.4330 0.1531 ( 4030 PWs) bands (ev): -41.8461 -41.8461 -11.2082 -11.2082 -0.4757 -0.4757 0.7679 0.7679 0.9188 0.9188 10.1226 10.1226 10.8990 10.8990 11.6037 11.6037 13.7382 13.7382 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 k = 0.0000 0.4330 0.3062 ( 4028 PWs) bands (ev): -41.8456 -41.8456 -11.0803 -11.0803 -0.8468 -0.8468 0.6492 0.6492 0.7238 0.7238 9.7579 9.7579 10.2014 10.2014 12.8712 12.8712 15.0700 15.0701 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 k = 0.0000 0.4330-0.7655 ( 4031 PWs) bands (ev): -41.8453 -41.8453 -10.9783 -10.9783 -1.0592 -1.0592 0.3677 0.3677 0.6556 0.6556 9.6555 9.6555 10.3943 10.3943 13.3528 13.3528 14.5580 14.5580 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 k = 0.0000 0.4330-0.6124 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9682 -10.9682 -0.8379 -0.8379 -0.1374 -0.1374 0.8181 0.8181 9.6816 9.6816 11.5211 11.5211 13.0558 13.0558 13.3232 13.3232 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 k = 0.0000 0.4330-0.4593 ( 4021 PWs) bands (ev): -41.8455 -41.8455 -11.0555 -11.0555 -0.7570 -0.7570 0.0264 0.0264 1.1128 1.1128 9.7054 9.7054 11.5883 11.5883 12.1520 12.1520 13.0324 13.0324 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 k = 0.0000 0.4330-0.3062 ( 4013 PWs) bands (ev): -41.8460 -41.8460 -11.1829 -11.1829 -0.9264 -0.9264 0.8903 0.8903 1.3781 1.3781 9.0409 9.0409 11.2538 11.2538 11.3904 11.3904 13.7202 13.7202 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 k = 0.0000-0.5774 0.2041 ( 4044 PWs) bands (ev): -41.8460 -41.8460 -11.1844 -11.1844 -1.1721 -1.1721 1.3443 1.3443 1.4298 1.4298 8.3832 8.3832 11.0770 11.0770 11.0776 11.0776 14.6108 14.6108 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 k = 0.0000-0.5774 0.3572 ( 4013 PWs) bands (ev): -41.8458 -41.8458 -11.1509 -11.1509 -1.0463 -1.0463 0.9813 0.9813 1.2506 1.2506 9.0023 9.0023 10.9558 10.9558 11.5580 11.5580 13.9457 13.9457 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 k = 0.0000-0.5774 0.5103 ( 4020 PWs) bands (ev): -41.8455 -41.8455 -11.0670 -11.0670 -0.8434 -0.8434 0.3516 0.3516 0.9330 0.9330 9.7757 9.7757 11.1935 11.1935 12.5234 12.5234 12.8427 12.8427 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 k = 0.0000-0.5774 0.6634 ( 4031 PWs) bands (ev): -41.8453 -41.8453 -10.9783 -10.9783 -1.0592 -1.0592 0.3677 0.3677 0.6556 0.6556 9.6555 9.6555 10.3943 10.3943 13.3528 13.3528 14.5580 14.5580 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 k = 0.0000-0.5774-0.4082 ( 4040 PWs) bands (ev): -41.8451 -41.8451 -10.9400 -10.9400 -1.2499 -1.2499 0.5064 0.5064 0.5798 0.5798 9.4684 9.4684 9.8837 9.8837 14.0793 14.0793 15.7474 15.7475 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 k = 0.1250 0.2165-0.1531 ( 4004 PWs) bands (ev): -41.8474 -41.8474 -11.4956 -11.4956 0.3487 0.3487 1.2823 1.2823 1.3865 1.3865 9.3622 9.3622 11.8357 11.8357 11.9343 11.9343 13.1875 13.1875 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 k = 0.1250 0.2165-0.0000 ( 4019 PWs) bands (ev): -41.8477 -41.8477 -11.5619 -11.5619 0.5983 0.5983 1.2464 1.2464 1.6383 1.6383 9.0066 9.0066 12.0649 12.0649 12.7448 12.7448 12.9043 12.9043 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 k = 0.1250 0.2165 0.3062 ( 4018 PWs) bands (ev): -41.8466 -41.8466 -11.3280 -11.3280 -0.1475 -0.1475 0.7803 0.7803 1.3119 1.3119 10.0731 10.0731 11.2472 11.2472 11.3789 11.3789 13.2527 13.2527 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 k = 0.1250 0.2165-0.7655 ( 4022 PWs) bands (ev): -41.8458 -41.8458 -11.1483 -11.1483 -0.6711 -0.6711 0.4350 0.4350 1.1555 1.1555 10.0101 10.0101 10.9583 10.9583 11.9469 11.9469 12.9620 12.9620 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 k = 0.1250 0.2165-0.6124 ( 4028 PWs) bands (ev): -41.8455 -41.8455 -11.0698 -11.0698 -0.9014 -0.9014 0.3393 0.3393 1.0671 1.0671 9.8300 9.8300 10.9030 10.9030 12.1224 12.1224 13.3462 13.3462 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 k = 0.1250 0.3608-0.2041 ( 3996 PWs) bands (ev): -41.8464 -41.8464 -11.2872 -11.2872 -0.5515 -0.5515 1.1560 1.1560 1.2425 1.2425 9.2961 9.2961 11.1488 11.1488 12.2354 12.2354 12.6681 12.6681 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 k = 0.1250 0.3608-0.0510 ( 4018 PWs) bands (ev): -41.8467 -41.8467 -11.3594 -11.3594 -0.2558 -0.2558 0.9668 0.9668 1.5387 1.5387 9.3062 9.3062 11.7963 11.7963 11.8060 11.8060 12.5991 12.5991 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 k = 0.1250 0.3608 0.1021 ( 4018 PWs) bands (ev): -41.8466 -41.8466 -11.3280 -11.3280 -0.1475 -0.1475 0.7803 0.7803 1.3119 1.3119 10.0731 10.0731 11.2472 11.2472 11.3789 11.3789 13.2527 13.2527 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 k = 0.1250 0.3608 0.2552 ( 4030 PWs) bands (ev): -41.8461 -41.8461 -11.2082 -11.2082 -0.4757 -0.4757 0.7679 0.7679 0.9188 0.9188 10.1226 10.1226 10.8990 10.8990 11.6037 11.6037 13.7382 13.7382 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 k = 0.1250 0.3608-0.8165 ( 4024 PWs) bands (ev): -41.8455 -41.8455 -11.0642 -11.0642 -0.7754 -0.7754 0.3647 0.3647 0.7883 0.7883 10.1993 10.1993 10.7760 10.7760 11.9324 11.9324 14.0238 14.0238 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 k = 0.1250 0.3608-0.6634 ( 4024 PWs) bands (ev): -41.8452 -41.8452 -10.9837 -10.9837 -0.7627 -0.7627 -0.0957 -0.0957 0.7462 0.7462 10.2573 10.2573 11.4580 11.4580 12.1331 12.1331 13.1521 13.1521 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 k = 0.1250 0.3608-0.5103 ( 4022 PWs) bands (ev): -41.8454 -41.8454 -11.0202 -11.0202 -0.5386 -0.5386 -0.2858 -0.2858 0.9188 0.9188 10.3681 10.3681 11.4573 11.4573 12.0006 12.0006 12.9013 12.9013 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 k = 0.1250 0.3608-0.3572 ( 4022 PWs) bands (ev): -41.8458 -41.8458 -11.1483 -11.1483 -0.6711 -0.6711 0.4350 0.4350 1.1555 1.1555 10.0101 10.0101 10.9583 10.9583 11.9469 11.9469 12.9620 12.9620 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 k = 0.1250-0.6495 0.1531 ( 4013 PWs) bands (ev): -41.8458 -41.8458 -11.1509 -11.1509 -1.0463 -1.0463 0.9813 0.9813 1.2506 1.2506 9.0023 9.0023 10.9558 10.9558 11.5580 11.5580 13.9457 13.9457 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 k = 0.1250-0.6495 0.3062 ( 4013 PWs) bands (ev): -41.8460 -41.8460 -11.1829 -11.1829 -0.9264 -0.9264 0.8903 0.8903 1.3781 1.3781 9.0409 9.0409 11.2538 11.2538 11.3904 11.3904 13.7202 13.7202 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 k = 0.1250-0.6495 0.4593 ( 4022 PWs) bands (ev): -41.8458 -41.8458 -11.1483 -11.1483 -0.6711 -0.6711 0.4350 0.4350 1.1555 1.1555 10.0101 10.0101 10.9583 10.9583 11.9468 11.9469 12.9620 12.9620 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 k = 0.1250-0.6495 0.6124 ( 4024 PWs) bands (ev): -41.8455 -41.8455 -11.0642 -11.0642 -0.7754 -0.7754 0.3647 0.3647 0.7883 0.7883 10.1993 10.1993 10.7760 10.7760 11.9324 11.9324 14.0238 14.0238 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 k = 0.1250-0.6495-0.4593 ( 4031 PWs) bands (ev): -41.8453 -41.8453 -10.9783 -10.9783 -1.0592 -1.0592 0.3677 0.3677 0.6556 0.6556 9.6555 9.6555 10.3943 10.3943 13.3528 13.3528 14.5580 14.5580 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 k = 0.1250-0.6495-0.3062 ( 4032 PWs) bands (ev): -41.8451 -41.8451 -10.9442 -10.9442 -1.0410 -1.0410 0.2044 0.2044 0.5666 0.5666 9.9509 9.9509 10.5441 10.5441 13.4574 13.4574 13.7482 13.7482 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 k = 0.1250-0.6495-0.1531 ( 4024 PWs) bands (ev): -41.8452 -41.8452 -10.9837 -10.9837 -0.7627 -0.7627 -0.0957 -0.0957 0.7462 0.7462 10.2573 10.2573 11.4580 11.4580 12.1331 12.1331 13.1521 13.1521 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 k = 0.1250-0.6495 0.0000 ( 4028 PWs) bands (ev): -41.8455 -41.8455 -11.0698 -11.0698 -0.9014 -0.9014 0.3393 0.3393 1.0671 1.0671 9.8300 9.8300 10.9030 10.9030 12.1224 12.1224 13.3462 13.3462 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 k = 0.2500-0.7217 0.1021 ( 4020 PWs) bands (ev): -41.8455 -41.8455 -11.0670 -11.0670 -0.8434 -0.8434 0.3516 0.3516 0.9330 0.9330 9.7757 9.7757 11.1935 11.1935 12.5234 12.5234 12.8427 12.8427 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 k = 0.2500-0.7217 0.2552 ( 4022 PWs) bands (ev): -41.8458 -41.8458 -11.1483 -11.1483 -0.6711 -0.6711 0.4350 0.4350 1.1555 1.1555 10.0101 10.0101 10.9583 10.9583 11.9469 11.9469 12.9620 12.9620 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 k = 0.2500-0.7217 0.4082 ( 4015 PWs) bands (ev): -41.8460 -41.8460 -11.1814 -11.1814 -0.4594 -0.4594 0.2057 0.2057 1.3640 1.3640 9.8036 9.8036 11.7891 11.7891 11.8012 11.8012 12.3653 12.3653 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 k = 0.2500-0.7217-0.3572 ( 4024 PWs) bands (ev): -41.8452 -41.8452 -10.9837 -10.9837 -0.7627 -0.7627 -0.0957 -0.0957 0.7462 0.7462 10.2573 10.2573 11.4580 11.4580 12.1331 12.1331 13.1521 13.1521 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 k = 0.2500-0.7217-0.2041 ( 3996 PWs) bands (ev): -41.8451 -41.8451 -10.9485 -10.9485 -0.5084 -0.5084 -0.4447 -0.4447 0.5845 0.5845 11.1241 11.1241 11.7438 11.7438 12.0118 12.0118 12.0446 12.0446 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 k = 0.2500-0.5774 0.0510 ( 4021 PWs) bands (ev): -41.8455 -41.8455 -11.0555 -11.0555 -0.7570 -0.7570 0.0264 0.0264 1.1128 1.1128 9.7054 9.7054 11.5883 11.5883 12.1520 12.1520 13.0324 13.0324 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 k = 0.2500-0.5774 0.2041 ( 4028 PWs) bands (ev): -41.8455 -41.8455 -11.0698 -11.0698 -0.9014 -0.9014 0.3393 0.3393 1.0671 1.0671 9.8300 9.8300 10.9030 10.9030 12.1224 12.1224 13.3462 13.3462 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 k = 0.2500-0.5774 0.5103 ( 4022 PWs) bands (ev): -41.8454 -41.8454 -11.0202 -11.0202 -0.5386 -0.5386 -0.2858 -0.2858 0.9188 0.9188 10.3681 10.3681 11.4573 11.4573 12.0006 12.0006 12.9013 12.9013 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 k = 0.2500-0.5774-0.5613 ( 4024 PWs) bands (ev): -41.8452 -41.8452 -10.9837 -10.9837 -0.7627 -0.7627 -0.0957 -0.0957 0.7462 0.7462 10.2573 10.2573 11.4580 11.4580 12.1331 12.1331 13.1521 13.1521 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 k = 0.2500-0.5774-0.4082 ( 4041 PWs) bands (ev): -41.8452 -41.8452 -10.9682 -10.9682 -0.8379 -0.8379 -0.1374 -0.1374 0.8181 0.8181 9.6816 9.6816 11.5211 11.5211 13.0558 13.0558 13.3232 13.3232 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 the Fermi energy is 4.9652 ev ! total energy = -49.73123284 Ry Harris-Foulkes estimate = -49.73123284 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.13341809 Ry hartree contribution = 8.11579583 Ry xc contribution = -14.55861942 Ry ewald contribution = -32.15499116 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file LiCl.save init_run : 0.76s CPU 1.02s WALL ( 1 calls) electrons : 15.63s CPU 17.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.72s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.03s CPU 14.75s WALL ( 7 calls) sum_band : 2.44s CPU 2.48s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.14s CPU 0.15s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 975 calls) cegterg : 12.43s CPU 12.56s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 455 calls) addusdens : 0.09s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 9.64s CPU 9.82s WALL ( 1672 calls) s_psi : 0.19s CPU 0.17s WALL ( 1672 calls) g_psi : 0.02s CPU 0.02s WALL ( 1152 calls) cdiaghg : 2.46s CPU 2.44s WALL ( 1542 calls) cegterg:over : 0.21s CPU 0.21s WALL ( 1152 calls) cegterg:upda : 0.14s CPU 0.17s WALL ( 1152 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 455 calls) cdiaghg:chol : 0.15s CPU 0.15s WALL ( 1542 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1542 calls) cdiaghg:para : 0.18s CPU 0.19s WALL ( 3084 calls) Called by h_psi: h_psi:vloc : 9.27s CPU 9.40s WALL ( 1672 calls) h_psi:vnl : 0.36s CPU 0.41s WALL ( 1672 calls) add_vuspsi : 0.18s CPU 0.20s WALL ( 1672 calls) General routines calbec : 0.24s CPU 0.26s WALL ( 2127 calls) fft : 0.04s CPU 0.03s WALL ( 135 calls) fftw : 10.44s CPU 10.59s WALL ( 104004 calls) Parallel routines fft_scatter : 3.38s CPU 3.45s WALL ( 104139 calls) PWSCF : 18.53s CPU 23.79s WALL This run was terminated on: 17: 4:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=