Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:24 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 13 10 3 189 127 24 Max 14 11 4 192 134 29 Sum 475 367 121 6855 4693 941 bravais-lattice index = 14 lattice parameter (alat) = 7.6566 a.u. unit-cell volume = 317.3952 (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 = 23.0000 Ry charge density cutoff = 118.0000 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)= 7.656644 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Ge 4.00 72.64000 Ge( 1.00) Se 6.00 78.96000 Se( 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: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 4693 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 44, 18) NL pseudopotentials 0.01 Mb ( 22, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 191) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 44, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 9.99922, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 7.5 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 1.6 total cpu time spent up to now is 3.0 secs total energy = -32.62969359 Ry Harris-Foulkes estimate = -32.65263311 Ry estimated scf accuracy < 0.03601775 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.8 secs total energy = -32.63820423 Ry Harris-Foulkes estimate = -32.65052245 Ry estimated scf accuracy < 0.02400076 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 1.7 total cpu time spent up to now is 4.5 secs total energy = -32.64344189 Ry Harris-Foulkes estimate = -32.64343220 Ry estimated scf accuracy < 0.00027526 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 3.3 total cpu time spent up to now is 5.5 secs total energy = -32.64349619 Ry Harris-Foulkes estimate = -32.64349664 Ry estimated scf accuracy < 0.00000218 Ry iteration # 5 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 6.3 secs total energy = -32.64349689 Ry Harris-Foulkes estimate = -32.64349684 Ry estimated scf accuracy < 0.00000013 Ry iteration # 6 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1994 -8.1994 0.4950 0.4950 3.8524 3.8524 4.2377 4.2377 4.2377 4.2377 9.8920 9.8920 10.2860 10.2860 10.2860 10.2860 12.3689 12.3689 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 ( 576 PWs) bands (ev): -8.0586 -8.0586 -0.1003 -0.1003 3.9357 3.9357 4.2441 4.2441 4.5252 4.5252 9.2120 9.2120 9.5414 9.5414 9.5444 9.5444 12.3829 12.3829 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 ( 589 PWs) bands (ev): -7.6675 -7.6675 -1.3119 -1.3119 4.0132 4.0132 4.2872 4.2872 5.1037 5.1037 8.0417 8.0417 8.2955 8.2955 8.3234 8.3234 12.8699 12.8700 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 ( 598 PWs) bands (ev): -7.1586 -7.1586 -2.4545 -2.4545 4.1170 4.1170 4.3843 4.3843 5.6513 5.6513 7.0511 7.0511 7.2755 7.2755 7.3858 7.3858 14.1447 14.1447 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 ( 580 PWs) bands (ev): -6.8835 -6.8835 -2.9596 -2.9596 4.1817 4.1817 4.4499 4.4499 6.2474 6.2474 6.2835 6.2835 6.8810 6.8810 7.0243 7.0243 15.5059 15.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7904 0.7904 0.2096 0.2096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 576 PWs) bands (ev): -8.0586 -8.0586 -0.1003 -0.1003 3.9357 3.9357 4.2441 4.2441 4.5252 4.5252 9.2120 9.2120 9.5414 9.5414 9.5444 9.5444 12.3829 12.3829 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 ( 581 PWs) bands (ev): -8.0131 -8.0131 -0.1679 -0.1679 3.6395 3.6395 3.9009 3.9009 5.1234 5.1234 8.0307 8.0307 10.0937 10.0937 10.3494 10.3494 11.5247 11.5247 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 ( 582 PWs) bands (ev): -7.7089 -7.7089 -0.9842 -0.9842 3.4830 3.4830 3.7394 3.7394 5.3152 5.3152 7.3002 7.3002 9.5622 9.5622 9.7909 9.7909 11.4734 11.4734 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 ( 588 PWs) bands (ev): -7.2369 -7.2369 -2.0459 -2.0459 3.4840 3.4840 3.7024 3.7024 4.8265 4.8265 7.5111 7.5111 8.5843 8.5843 8.8700 8.8700 12.3646 12.3646 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 ( 590 PWs) bands (ev): -6.8565 -6.8565 -2.7586 -2.7586 3.2592 3.2592 3.8277 3.8277 4.8749 4.8749 7.4376 7.4376 7.7421 7.7421 8.6299 8.6299 14.0358 14.0358 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 ( 589 PWs) bands (ev): -6.9459 -6.9459 -2.6188 -2.6188 2.9554 2.9554 4.2233 4.2233 5.4320 5.4320 6.9323 6.9323 7.2280 7.2280 9.1981 9.1981 14.2378 14.2378 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 ( 592 PWs) bands (ev): -7.4006 -7.4006 -1.7644 -1.7644 2.9757 2.9757 4.5097 4.5097 5.7980 5.7980 6.9286 6.9286 7.3219 7.3219 9.9034 9.9034 12.9155 12.9155 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 ( 582 PWs) bands (ev): -7.8350 -7.8350 -0.7614 -0.7614 3.3988 3.3988 4.4297 4.4297 5.2102 5.2102 8.0109 8.0109 8.2177 8.2177 10.2276 10.2276 12.3471 12.3471 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 ( 589 PWs) bands (ev): -7.6675 -7.6675 -1.3119 -1.3119 4.0132 4.0132 4.2872 4.2872 5.1037 5.1037 8.0417 8.0417 8.2955 8.2955 8.3234 8.3234 12.8699 12.8700 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 ( 582 PWs) bands (ev): -7.7089 -7.7089 -0.9842 -0.9842 3.4830 3.4830 3.7394 3.7394 5.3152 5.3152 7.3002 7.3002 9.5622 9.5622 9.7909 9.7909 11.4734 11.4734 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 ( 592 PWs) bands (ev): -7.5135 -7.5135 -1.0411 -1.0411 2.9998 2.9998 3.2280 3.2280 4.1066 4.1066 8.3544 8.3544 10.3524 10.3524 10.4750 10.4750 10.7604 10.7604 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 ( 595 PWs) bands (ev): -7.1446 -7.1446 -1.5789 -1.5789 2.6161 2.6161 2.9410 2.9410 3.3275 3.3275 9.3877 9.3877 10.0787 10.0787 10.2702 10.2702 10.7843 10.7843 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 ( 598 PWs) bands (ev): -6.7801 -6.7801 -2.2126 -2.2126 1.8520 1.8520 3.0596 3.0596 3.6221 3.6221 9.1190 9.1190 9.3351 9.3351 10.5822 10.5822 11.7380 11.7380 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 ( 591 PWs) bands (ev): -6.7080 -6.7080 -2.4516 -2.4516 1.5667 1.5667 3.5016 3.5016 4.2617 4.2617 8.2165 8.2165 8.4560 8.4560 11.0393 11.0393 13.6719 13.6719 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 ( 590 PWs) bands (ev): -7.0040 -7.0040 -2.2050 -2.2050 1.9488 1.9488 4.1340 4.1340 5.1745 5.1745 7.3766 7.3766 7.5542 7.5542 10.9139 10.9139 13.6830 13.6830 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 ( 592 PWs) bands (ev): -7.4006 -7.4006 -1.7644 -1.7644 2.9757 2.9757 4.5097 4.5097 5.7980 5.7980 6.9286 6.9286 7.3219 7.3219 9.9034 9.9034 12.9155 12.9155 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 ( 598 PWs) bands (ev): -7.1586 -7.1586 -2.4545 -2.4545 4.1170 4.1170 4.3843 4.3843 5.6513 5.6513 7.0511 7.0511 7.2755 7.2755 7.3858 7.3858 14.1447 14.1447 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 ( 588 PWs) bands (ev): -7.2369 -7.2369 -2.0459 -2.0459 3.4840 3.4840 3.7024 3.7024 4.8265 4.8265 7.5111 7.5111 8.5843 8.5843 8.8700 8.8700 12.3646 12.3646 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 ( 595 PWs) bands (ev): -7.1446 -7.1446 -1.5789 -1.5789 2.6161 2.6161 2.9410 2.9410 3.3275 3.3275 9.3877 9.3877 10.0787 10.0787 10.2702 10.2702 10.7843 10.7843 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 ( 596 PWs) bands (ev): -6.9218 -6.9218 -1.3381 -1.3381 1.6090 1.6090 2.4789 2.4789 2.6821 2.6821 9.5763 9.5763 11.0385 11.0385 11.1013 11.1013 11.3831 11.3831 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 ( 600 PWs) bands (ev): -6.6866 -6.6866 -1.5049 -1.5049 0.7756 0.7756 2.5156 2.5156 2.7735 2.7735 9.8010 9.8010 10.7306 10.7306 11.0898 11.0898 12.0940 12.0940 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 ( 594 PWs) bands (ev): -6.5931 -6.5931 -1.9905 -1.9905 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5236 9.5236 9.7779 9.7779 11.5646 11.5646 12.1075 12.1075 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 ( 591 PWs) bands (ev): -6.7080 -6.7080 -2.4516 -2.4516 1.5667 1.5667 3.5016 3.5016 4.2617 4.2617 8.2165 8.2165 8.4560 8.4560 11.0393 11.0393 13.6719 13.6719 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 ( 589 PWs) bands (ev): -6.9459 -6.9459 -2.6188 -2.6188 2.9554 2.9554 4.2233 4.2233 5.4320 5.4320 6.9323 6.9323 7.2280 7.2280 9.1981 9.1981 14.2378 14.2378 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 ( 580 PWs) bands (ev): -6.8835 -6.8835 -2.9596 -2.9596 4.1817 4.1817 4.4499 4.4499 6.2474 6.2474 6.2835 6.2835 6.8810 6.8810 7.0243 7.0243 15.5059 15.5059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7904 0.7904 0.2096 0.2096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 590 PWs) bands (ev): -6.8565 -6.8565 -2.7586 -2.7586 3.2592 3.2592 3.8277 3.8277 4.8749 4.8749 7.4376 7.4376 7.7421 7.7421 8.6299 8.6299 14.0358 14.0358 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 ( 598 PWs) bands (ev): -6.7801 -6.7801 -2.2126 -2.2126 1.8520 1.8520 3.0596 3.0596 3.6221 3.6221 9.1190 9.1190 9.3351 9.3351 10.5822 10.5822 11.7380 11.7380 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 ( 600 PWs) bands (ev): -6.6866 -6.6866 -1.5049 -1.5049 0.7756 0.7756 2.5156 2.5156 2.7735 2.7735 9.8010 9.8010 10.7306 10.7306 11.0898 11.0898 12.0940 12.0940 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 ( 588 PWs) bands (ev): -6.6421 -6.6421 -1.0838 -1.0838 0.3030 0.3030 2.2804 2.2804 2.4816 2.4816 9.3130 9.3130 11.3734 11.3734 11.7125 11.7125 12.7206 12.7206 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 ( 582 PWs) bands (ev): -7.7089 -7.7089 -0.9842 -0.9842 3.4830 3.4830 3.7394 3.7394 5.3152 5.3152 7.3002 7.3002 9.5622 9.5622 9.7909 9.7909 11.4734 11.4734 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 ( 582 PWs) bands (ev): -7.8350 -7.8350 -0.7614 -0.7614 3.3988 3.3988 4.4297 4.4297 5.2102 5.2102 8.0109 8.0109 8.2177 8.2177 10.2276 10.2276 12.3471 12.3471 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 ( 592 PWs) bands (ev): -7.3655 -7.3655 -1.5583 -1.5583 2.7039 2.7039 3.7860 3.7860 4.6732 4.6732 7.8941 7.8941 8.6518 8.6518 10.4660 10.4660 11.6348 11.6348 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 ( 594 PWs) bands (ev): -6.9395 -6.9395 -2.2303 -2.2303 2.2719 2.2719 3.1080 3.1080 4.9340 4.9340 7.4257 7.4257 8.9717 8.9717 10.4468 10.4468 12.4685 12.4685 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 ( 592 PWs) bands (ev): -6.7235 -6.7235 -2.5544 -2.5544 2.2411 2.2411 2.6895 2.6895 5.1937 5.1937 6.9887 6.9887 9.4679 9.4679 10.1321 10.1321 13.9218 14.3845 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 ( 588 PWs) bands (ev): -7.2369 -7.2369 -2.0459 -2.0459 3.4840 3.4840 3.7024 3.7024 4.8265 4.8265 7.5111 7.5111 8.5843 8.5843 8.8700 8.8700 12.3646 12.3646 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 ( 592 PWs) bands (ev): -7.4006 -7.4006 -1.7644 -1.7644 2.9757 2.9757 4.5097 4.5097 5.7980 5.7980 6.9286 6.9286 7.3219 7.3219 9.9034 9.9034 12.9155 12.9156 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 ( 592 PWs) bands (ev): -7.3655 -7.3655 -1.5583 -1.5583 2.7039 2.7039 3.7860 3.7860 4.6732 4.6732 7.8941 7.8941 8.6518 8.6518 10.4660 10.4660 11.6348 11.6348 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 ( 595 PWs) bands (ev): -7.1446 -7.1446 -1.5789 -1.5789 2.6161 2.6161 2.9410 2.9410 3.3275 3.3275 9.3877 9.3877 10.0787 10.0787 10.2702 10.2702 10.7843 10.7843 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 ( 588 PWs) bands (ev): -6.8331 -6.8331 -1.7920 -1.7920 1.7192 1.7192 2.1524 2.1524 3.7686 3.7686 9.1497 9.1497 10.3535 10.3535 10.8122 10.8122 11.6180 11.6180 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 ( 594 PWs) bands (ev): -6.6157 -6.6157 -2.0620 -2.0620 1.1626 1.1626 1.9239 1.9239 4.5513 4.5513 8.0634 8.0634 10.7707 10.7707 11.5525 11.5525 12.1999 12.1999 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 ( 586 PWs) bands (ev): -6.6654 -6.6654 -2.2366 -2.2366 1.3543 1.3543 2.2846 2.2846 5.1859 5.1859 7.2147 7.2147 10.1417 10.1417 11.4168 11.4168 13.4816 13.4816 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 ( 594 PWs) bands (ev): -6.9395 -6.9395 -2.2303 -2.2303 2.2719 2.2719 3.1080 3.1080 4.9340 4.9340 7.4257 7.4257 8.9717 8.9717 10.4468 10.4468 12.4685 12.4685 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 ( 590 PWs) bands (ev): -6.8565 -6.8565 -2.7586 -2.7586 3.2592 3.2592 3.8277 3.8277 4.8749 4.8749 7.4376 7.4376 7.7421 7.7421 8.6299 8.6299 14.0358 14.0358 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 ( 589 PWs) bands (ev): -6.9459 -6.9459 -2.6188 -2.6188 2.9554 2.9554 4.2233 4.2233 5.4320 5.4320 6.9323 6.9323 7.2280 7.2280 9.1981 9.1981 14.2378 14.2378 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 ( 594 PWs) bands (ev): -6.9395 -6.9395 -2.2303 -2.2303 2.2719 2.2719 3.1080 3.1080 4.9340 4.9340 7.4257 7.4257 8.9717 8.9717 10.4468 10.4468 12.4685 12.4685 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 ( 588 PWs) bands (ev): -6.8331 -6.8331 -1.7920 -1.7920 1.7192 1.7192 2.1524 2.1524 3.7686 3.7686 9.1497 9.1497 10.3535 10.3535 10.8122 10.8122 11.6180 11.6180 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 ( 600 PWs) bands (ev): -6.6866 -6.6866 -1.5049 -1.5049 0.7756 0.7756 2.5156 2.5156 2.7735 2.7735 9.8010 9.8010 10.7306 10.7306 11.0898 11.0898 12.0940 12.0940 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 ( 598 PWs) bands (ev): -6.5956 -6.5956 -1.5704 -1.5704 0.5242 0.5242 1.9425 1.9425 3.5500 3.5500 9.5785 9.5785 10.1816 10.1816 11.8586 11.8586 12.4048 12.4048 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 ( 594 PWs) bands (ev): -6.6157 -6.6157 -2.0620 -2.0620 1.1626 1.1626 1.9239 1.9239 4.5513 4.5513 8.0634 8.0634 10.7707 10.7707 11.5525 11.5525 12.1999 12.1999 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 ( 592 PWs) bands (ev): -6.7235 -6.7235 -2.5544 -2.5544 2.2411 2.2411 2.6895 2.6895 5.1937 5.1937 6.9887 6.9887 9.4679 9.4679 10.1321 10.1321 13.9218 13.9218 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 ( 598 PWs) bands (ev): -6.7801 -6.7801 -2.2126 -2.2126 1.8520 1.8520 3.0596 3.0596 3.6221 3.6221 9.1190 9.1190 9.3351 9.3351 10.5822 10.5822 11.7380 11.7380 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 ( 594 PWs) bands (ev): -6.9395 -6.9395 -2.2303 -2.2303 2.2719 2.2719 3.1080 3.1080 4.9340 4.9340 7.4257 7.4257 8.9717 8.9717 10.4468 10.4468 12.4685 12.4685 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 ( 590 PWs) bands (ev): -7.0040 -7.0040 -2.2050 -2.2050 1.9488 1.9488 4.1340 4.1340 5.1745 5.1745 7.3766 7.3766 7.5542 7.5542 10.9139 10.9139 13.6830 13.6830 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 ( 594 PWs) bands (ev): -6.6157 -6.6157 -2.0620 -2.0620 1.1626 1.1626 1.9239 1.9239 4.5513 4.5513 8.0634 8.0634 10.7707 10.7707 11.5525 11.5525 12.1999 12.1999 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 ( 604 PWs) bands (ev): -6.5463 -6.5463 -1.9411 -1.9411 1.0995 1.0995 1.1836 1.1836 5.3062 5.3062 7.3361 7.3361 11.5446 11.5446 11.6784 11.6784 13.3330 13.3330 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 ( 591 PWs) bands (ev): -6.7080 -6.7080 -2.4516 -2.4516 1.5667 1.5667 3.5016 3.5016 4.2617 4.2617 8.2165 8.2165 8.4560 8.4560 11.0393 11.0393 13.6719 13.6719 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 ( 592 PWs) bands (ev): -6.7235 -6.7235 -2.5544 -2.5544 2.2411 2.2411 2.6895 2.6895 5.1937 5.1937 6.9887 6.9887 9.4679 9.4679 10.1321 10.1321 13.9218 13.9218 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 ( 586 PWs) bands (ev): -6.6654 -6.6654 -2.2366 -2.2366 1.3543 1.3543 2.2846 2.2846 5.1859 5.1859 7.2147 7.2147 10.1417 10.1417 11.4168 11.4168 13.4816 13.4817 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 ( 594 PWs) bands (ev): -6.6157 -6.6157 -2.0620 -2.0620 1.1626 1.1626 1.9239 1.9239 4.5513 4.5513 8.0634 8.0634 10.7707 10.7707 11.5525 11.5525 12.1999 12.1999 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 ( 594 PWs) bands (ev): -6.5931 -6.5931 -1.9905 -1.9905 0.7444 0.7444 2.8664 2.8664 3.3523 3.3523 9.5236 9.5236 9.7779 9.7779 11.5646 11.5646 12.1075 12.1075 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 6.2654 ev ! total energy = -32.64349691 Ry Harris-Foulkes estimate = -32.64349691 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.09251650 Ry hartree contribution = 2.02604159 Ry xc contribution = -12.91345024 Ry ewald contribution = -26.84858871 Ry smearing contrib. (-TS) = -0.00001605 Ry convergence has been achieved in 6 iterations Writing output data file GeSe.save init_run : 0.32s CPU 0.38s WALL ( 1 calls) electrons : 5.62s CPU 5.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.25s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 5.05s CPU 5.35s WALL ( 7 calls) sum_band : 0.54s CPU 0.58s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.00s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 975 calls) cegterg : 4.98s CPU 5.17s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 455 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 2.35s CPU 2.52s WALL ( 1665 calls) s_psi : 0.04s CPU 0.04s WALL ( 1665 calls) g_psi : 0.00s CPU 0.00s WALL ( 1145 calls) cdiaghg : 2.32s CPU 2.39s WALL ( 1535 calls) cegterg:over : 0.11s CPU 0.12s WALL ( 1145 calls) cegterg:upda : 0.14s CPU 0.10s WALL ( 1145 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 455 calls) cdiaghg:chol : 0.14s CPU 0.14s WALL ( 1535 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1535 calls) cdiaghg:para : 0.20s CPU 0.19s WALL ( 3070 calls) Called by h_psi: h_psi:vloc : 2.25s CPU 2.37s WALL ( 1665 calls) h_psi:vnl : 0.10s CPU 0.14s WALL ( 1665 calls) add_vuspsi : 0.04s CPU 0.05s WALL ( 1665 calls) General routines calbec : 0.07s CPU 0.12s WALL ( 2120 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 2.55s CPU 2.69s WALL ( 99924 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.54s CPU 1.69s WALL ( 100191 calls) PWSCF : 7.22s CPU 8.72s WALL This run was terminated on: 18:52:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=