Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:55 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 49 19 5 2187 535 85 Max 50 20 6 2194 554 92 Sum 1777 703 211 78811 19633 3185 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 534.7002 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 7.785671 celldm(2)= 1.000000 celldm(3)= 1.308252 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.308252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.764378 ) PseudoPot. # 1 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 PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Se 6.00 78.96000 Se( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6541262 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6541262 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1528757), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3057514), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1528757), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3057514), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1528757), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3057514), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1528757), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3057514), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1528757), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3057514), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1528757), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3057514), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1528757), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3057514), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1528757), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3057514), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1528757), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3057514), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1528757), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3057514), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 78811 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 19633 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 142, 42) NL pseudopotentials 0.10 Mb ( 71, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2189) G-vector shells 0.01 Mb ( 1060) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 142, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 96, 2, 42) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 33.99963, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 2.6 total cpu time spent up to now is 6.2 secs total energy = -211.61478523 Ry Harris-Foulkes estimate = -211.83577288 Ry estimated scf accuracy < 0.28134537 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 3.3 total cpu time spent up to now is 8.6 secs total energy = -211.67621720 Ry Harris-Foulkes estimate = -211.90851505 Ry estimated scf accuracy < 0.48832386 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -211.76599141 Ry Harris-Foulkes estimate = -211.76680622 Ry estimated scf accuracy < 0.00212666 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-06, avg # of iterations = 4.9 total cpu time spent up to now is 13.8 secs total energy = -211.76914652 Ry Harris-Foulkes estimate = -211.76954144 Ry estimated scf accuracy < 0.00106099 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.7 total cpu time spent up to now is 15.4 secs total energy = -211.76912614 Ry Harris-Foulkes estimate = -211.76921876 Ry estimated scf accuracy < 0.00016995 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 3.4 total cpu time spent up to now is 17.8 secs total energy = -211.76920024 Ry Harris-Foulkes estimate = -211.76920794 Ry estimated scf accuracy < 0.00001984 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.5 secs total energy = -211.76920165 Ry Harris-Foulkes estimate = -211.76920268 Ry estimated scf accuracy < 0.00000237 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -3.7781 -3.7781 -1.8392 -1.8392 3.9557 3.9557 4.1292 4.1292 4.1594 4.1594 4.3074 4.3074 5.4336 5.4336 5.9920 5.9920 6.4477 6.4477 7.2059 7.2059 7.6740 7.6740 8.2429 8.2429 8.7020 8.7020 9.2432 9.2432 10.4069 10.4069 10.6482 10.6482 10.8459 10.8459 11.9417 11.9417 12.2360 12.2360 12.8674 12.8674 15.8526 15.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1529 ( 2427 PWs) bands (ev): -3.6362 -3.6362 -2.0959 -2.0959 4.2370 4.2370 4.2943 4.2943 4.4204 4.4204 4.5810 4.5810 5.4065 5.4065 6.1137 6.1137 6.3850 6.3850 6.6288 6.6288 7.4369 7.4369 7.7101 7.7101 9.0363 9.0363 9.4357 9.4357 9.5452 9.5452 9.8595 9.8595 11.8144 11.8144 12.0491 12.0491 12.2697 12.2697 13.5142 13.5142 16.0332 16.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3058 ( 2421 PWs) bands (ev): -3.2363 -3.2363 -2.6633 -2.6633 4.6626 4.6626 4.7414 4.7414 5.0107 5.0107 5.1297 5.1297 5.3724 5.3724 5.8538 5.8538 6.4773 6.4773 6.5209 6.5209 7.0188 7.0188 7.0410 7.0410 7.7512 7.7512 7.9528 7.9528 10.5622 10.5622 10.7300 10.7300 11.4141 11.4141 11.4775 11.4775 13.4985 13.4985 14.0576 14.0576 16.5290 16.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2458 PWs) bands (ev): -3.6540 -3.6540 -1.9044 -1.9044 4.0694 4.0694 4.0917 4.0917 4.2852 4.2852 4.4816 4.4816 5.3722 5.3722 5.9319 5.9319 6.3606 6.3606 7.1235 7.1235 7.5520 7.5520 7.9966 7.9966 8.2559 8.2559 8.9088 8.9088 10.2782 10.2782 10.8458 10.8458 11.1003 11.1003 11.9908 11.9908 12.1993 12.1993 13.7595 13.7595 15.9799 15.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1529 ( 2440 PWs) bands (ev): -3.5203 -3.5203 -2.1224 -2.1224 4.1532 4.1532 4.3693 4.3693 4.3778 4.3778 4.9195 4.9195 5.3266 5.3266 6.0291 6.0291 6.2261 6.2261 6.6021 6.6021 7.4077 7.4077 7.5975 7.5975 8.6390 8.6390 9.3797 9.3797 9.4859 9.4859 10.0236 10.0236 11.2456 11.2456 11.8249 11.8249 12.9203 12.9203 14.0719 14.0719 16.2283 16.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0860 0.0860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3058 ( 2442 PWs) bands (ev): -3.1469 -3.1469 -2.6229 -2.6229 4.4659 4.4659 4.7527 4.7527 4.9364 4.9364 5.0609 5.0609 5.5793 5.5793 5.6848 5.6848 6.4120 6.4120 6.5931 6.5931 6.9541 6.9541 7.0469 7.0469 8.0865 8.0865 8.1907 8.1907 10.0271 10.0271 10.5460 10.5460 10.8167 10.8167 11.3105 11.3105 13.7543 13.7543 14.1939 14.1939 16.8104 16.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2456 PWs) bands (ev): -3.3152 -3.3152 -2.0627 -2.0627 3.8098 3.8098 4.2068 4.2068 4.7564 4.7564 5.0081 5.0081 5.1257 5.1257 5.8313 5.8313 6.1680 6.1680 6.9025 6.9025 7.1438 7.1438 7.7844 7.7844 8.0713 8.0713 8.5180 8.5180 9.7099 9.7099 10.0260 10.0260 11.2312 11.2312 11.9811 11.9811 13.8017 13.8017 14.2942 14.2942 15.5373 15.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2132 0.2132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1529 ( 2445 PWs) bands (ev): -3.2070 -3.2070 -2.1955 -2.1955 4.0727 4.0727 4.2891 4.2891 4.5081 4.5081 5.0308 5.0308 5.5086 5.5086 5.8073 5.8073 6.2279 6.2279 6.6497 6.6497 7.2736 7.2736 7.4211 7.4211 8.0622 8.0622 9.0449 9.0449 9.2768 9.2768 9.6826 9.6826 11.0643 11.0643 11.7101 11.7101 13.4232 13.4232 14.1686 14.1686 16.3978 16.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3058 ( 2457 PWs) bands (ev): -2.9138 -2.9138 -2.5287 -2.5287 4.2934 4.2934 4.4327 4.4327 4.8218 4.8218 5.0562 5.0562 5.6051 5.6051 5.7806 5.7806 6.3677 6.3677 6.6230 6.6230 6.9965 6.9965 7.0686 7.0686 8.1859 8.1859 8.4731 8.4731 9.3785 9.3785 10.1051 10.1051 10.2319 10.2319 11.0150 11.0150 13.5994 13.5994 13.9706 13.9706 17.5652 17.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2454 PWs) bands (ev): -2.8733 -2.8733 -2.2556 -2.2556 3.2455 3.2455 4.2236 4.2236 4.7834 4.7834 5.2458 5.2458 5.7214 5.7214 6.0749 6.0749 6.4006 6.4006 6.7719 6.7719 7.1620 7.1620 7.5597 7.5597 7.7988 7.7988 8.2098 8.2098 8.6360 8.6360 8.9992 8.9992 11.3852 11.3852 12.1795 12.1795 14.3021 14.3021 14.5489 14.5489 14.9071 14.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330 0.1529 ( 2458 PWs) bands (ev): -2.8081 -2.8081 -2.3065 -2.3065 3.4812 3.4812 4.3511 4.3511 4.8341 4.8341 4.9236 4.9236 5.6910 5.6910 6.0334 6.0334 6.4687 6.4687 6.8010 6.8010 7.1252 7.1252 7.2901 7.2901 7.8625 7.8625 8.2407 8.2407 8.7842 8.7842 9.0688 9.0688 11.4368 11.4368 11.7053 11.7053 12.8988 12.8988 14.2957 14.2957 16.8706 16.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330 0.3058 ( 2450 PWs) bands (ev): -2.6424 -2.6424 -2.4496 -2.4496 3.9713 3.9713 4.3515 4.3515 4.8146 4.8146 5.0817 5.0817 5.6574 5.6574 5.8218 5.8218 6.2814 6.2814 6.5336 6.5336 7.1070 7.1070 7.1548 7.1548 7.7206 7.7206 7.9459 7.9459 9.5420 9.5420 9.6955 9.6955 10.6783 10.6783 10.7519 10.7519 12.9760 12.9760 13.8064 13.8064 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2462 PWs) bands (ev): -2.4998 -2.4998 -2.4986 -2.4986 2.9233 2.9233 4.2175 4.2175 4.7032 4.7032 5.2767 5.2767 6.1042 6.1042 6.6035 6.6035 6.7982 6.7982 7.0084 7.0084 7.0629 7.0629 7.3086 7.3086 7.6468 7.6468 7.8609 7.8609 8.0542 8.0542 8.3706 8.3706 11.3937 11.3937 12.3008 12.3008 14.3795 14.3795 14.5075 14.5075 14.8038 14.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.1529 ( 2458 PWs) bands (ev): -2.4894 -2.4894 -2.4861 -2.4861 3.1724 3.1724 4.3502 4.3502 4.8198 4.8198 5.0998 5.0998 5.9518 5.9518 6.2898 6.2898 6.4186 6.4186 6.7070 6.7070 7.1153 7.1153 7.3116 7.3116 7.8265 7.8265 7.8553 7.8553 8.5180 8.5180 8.7963 8.7963 11.4622 11.4622 11.7230 11.7230 12.7200 12.7200 14.3882 14.3882 16.7841 16.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.3058 ( 2470 PWs) bands (ev): -2.4703 -2.4703 -2.4681 -2.4681 3.7896 3.7896 4.4379 4.4379 4.8165 4.8165 5.0960 5.0960 5.7170 5.7170 5.8292 5.8292 6.1319 6.1319 6.4608 6.4608 7.1481 7.1481 7.2456 7.2456 7.5044 7.5044 7.6234 7.6234 9.4843 9.4843 9.8400 9.8400 10.6085 10.6085 10.9925 10.9925 12.6587 12.6587 13.7529 13.7529 18.3455 18.3455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2462 PWs) bands (ev): -3.4222 -3.4222 -2.0143 -2.0143 3.9126 3.9126 4.1940 4.1940 4.5990 4.5990 4.8588 4.8588 5.2392 5.2392 5.8388 5.8388 6.1344 6.1344 6.9584 6.9584 7.1757 7.1757 7.7908 7.7908 8.1316 8.1316 8.6769 8.6769 9.9931 9.9931 10.7820 10.7820 11.1021 11.1021 11.2203 11.2203 13.5490 13.5490 14.6160 14.6160 15.7967 15.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.3769 0.3769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1529 ( 2446 PWs) bands (ev): -3.3054 -3.3054 -2.1715 -2.1715 4.1633 4.1633 4.2791 4.2791 4.4559 4.4559 5.1525 5.1525 5.3742 5.3742 5.7563 5.7563 6.1854 6.1854 6.6441 6.6441 7.3205 7.3205 7.4613 7.4613 8.1617 8.1617 9.0421 9.0421 9.5827 9.5827 10.1880 10.1880 10.5647 10.5647 11.6447 11.6447 13.6093 13.6093 14.4171 14.4171 16.0402 16.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3058 ( 2454 PWs) bands (ev): -2.9854 -2.9854 -2.5554 -2.5554 4.3274 4.3274 4.5831 4.5831 4.8121 4.8121 5.0632 5.0632 5.5505 5.5505 5.7657 5.7657 6.3803 6.3803 6.6412 6.6412 6.9689 6.9689 7.0613 7.0613 8.2730 8.2730 8.4696 8.4696 9.4545 9.4545 9.9146 9.9146 10.4207 10.4207 11.2214 11.2214 13.8967 13.8967 14.1602 14.1602 16.7582 16.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3589 0.3589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2460 PWs) bands (ev): -3.0305 -3.0305 -2.1774 -2.1774 3.4891 3.4891 4.2295 4.2295 4.9189 4.9189 5.1894 5.1894 5.4806 5.4806 5.7573 5.7573 6.0005 6.0005 6.7040 6.7040 7.1991 7.1991 7.7491 7.7491 7.9017 7.9017 8.3661 8.3661 9.3058 9.3058 9.8363 9.8363 11.1226 11.1226 11.2452 11.2452 14.4194 14.4194 14.5085 14.5085 15.4290 15.4290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0883 0.0883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1529 ( 2466 PWs) bands (ev): -2.9481 -2.9481 -2.2562 -2.2562 3.7345 3.7345 4.3556 4.3556 4.7557 4.7557 4.9600 4.9600 5.5091 5.5091 5.8247 5.8247 6.3667 6.3667 6.7012 6.7012 7.1488 7.1488 7.3798 7.3798 7.8919 7.8919 8.5905 8.5905 9.0599 9.0599 9.6799 9.6799 10.4767 10.4767 11.7114 11.7114 13.7889 13.7889 14.3536 14.3536 16.2128 16.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3058 ( 2457 PWs) bands (ev): -2.7324 -2.7324 -2.4668 -2.4668 4.1613 4.1613 4.3657 4.3657 4.7909 4.7909 5.0615 5.0615 5.5016 5.5016 5.8665 5.8665 6.3437 6.3437 6.5820 6.5820 7.0610 7.0610 7.1303 7.1303 7.9377 7.9377 8.3113 8.3113 8.8855 8.8855 9.5376 9.5376 10.4238 10.4238 11.4603 11.4603 13.6542 13.6542 14.0698 14.0698 17.0046 17.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.0000 ( 2459 PWs) bands (ev): -2.6322 -2.6322 -2.3606 -2.3606 3.0060 3.0060 4.2171 4.2171 4.7018 4.7018 5.3511 5.3511 5.8941 5.8941 6.0766 6.0766 6.4392 6.4392 6.8784 6.8784 7.3660 7.3660 7.5039 7.5039 7.7672 7.7672 8.1788 8.1788 8.3821 8.3821 8.8440 8.8440 11.0213 11.0213 11.4088 11.4088 14.1067 14.1067 14.6481 14.6481 15.5091 15.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.1529 ( 2460 PWs) bands (ev): -2.5972 -2.5972 -2.3763 -2.3763 3.2700 3.2700 4.3378 4.3378 4.7936 4.7936 5.1795 5.1795 5.7327 5.7327 5.9539 5.9539 6.4118 6.4118 6.8411 6.8411 7.1234 7.1234 7.4249 7.4249 7.8092 7.8092 8.0265 8.0265 8.3240 8.3240 9.5165 9.5165 10.4729 10.4729 11.6076 11.6076 13.5906 13.5906 14.5318 14.5318 16.2000 16.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.3058 ( 2460 PWs) bands (ev): -2.5146 -2.5146 -2.4276 -2.4276 3.9084 3.9084 4.4691 4.4691 4.8209 4.8209 5.0646 5.0646 5.5756 5.5756 5.8442 5.8442 6.1959 6.1959 6.4464 6.4464 6.9884 6.9884 7.3041 7.3041 7.5848 7.5848 7.7449 7.7449 8.7640 8.7640 9.5418 9.5418 10.7141 10.7141 11.8306 11.8306 13.1588 13.1588 13.9959 13.9959 17.3527 17.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 2464 PWs) bands (ev): -2.6858 -2.6858 -2.3015 -2.3015 3.0986 3.0986 4.2289 4.2289 4.7039 4.7039 5.4080 5.4080 5.5754 5.5754 5.9873 5.9873 6.0748 6.0748 6.9051 6.9051 7.3943 7.3943 7.6936 7.6936 7.7684 7.7684 8.2582 8.2582 8.9642 8.9642 9.8816 9.8816 10.1080 10.1080 10.5953 10.5953 13.7839 13.7839 14.8271 14.8271 16.7083 16.7083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1529 ( 2468 PWs) bands (ev): -2.6419 -2.6419 -2.3297 -2.3297 3.3823 3.3823 4.3470 4.3470 4.7444 4.7444 5.2793 5.2793 5.4454 5.4454 5.8552 5.8552 6.2648 6.2648 6.8492 6.8492 7.1956 7.1956 7.5103 7.5103 7.8002 7.8002 8.2293 8.2293 8.6376 8.6376 9.4232 9.4232 10.1563 10.1563 11.4947 11.4947 13.9002 13.9002 14.6701 14.6701 16.6818 16.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.3058 ( 2456 PWs) bands (ev): -2.5345 -2.5345 -2.4116 -2.4116 4.0550 4.0550 4.5416 4.5416 4.7355 4.7355 5.0562 5.0562 5.4531 5.4531 5.8760 5.8760 6.2096 6.2096 6.4202 6.4202 6.9076 6.9076 7.2945 7.2945 7.7033 7.7033 7.9430 7.9430 8.4597 8.4597 8.8718 8.8718 11.1601 11.1601 12.0714 12.0714 14.1209 14.1209 14.2234 14.2234 16.4045 16.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2470 PWs) bands (ev): -2.4676 -2.4676 -2.4088 -2.4088 2.9075 2.9075 4.2203 4.2203 4.5599 4.5599 5.3565 5.3565 5.6165 5.6165 6.0747 6.0747 6.3086 6.3086 7.3252 7.3252 7.4961 7.4961 7.6684 7.6684 7.7386 7.7386 8.1579 8.1579 8.8919 8.8919 9.2607 9.2607 10.0054 10.0054 10.2639 10.2639 13.5791 13.5791 14.9716 14.9716 16.9982 16.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1529 ( 2468 PWs) bands (ev): -2.4572 -2.4572 -2.4046 -2.4046 3.2259 3.2259 4.3147 4.3147 4.6353 4.6353 5.4011 5.4011 5.5524 5.5524 6.0367 6.0367 6.2225 6.2225 6.8393 6.8393 7.1685 7.1685 7.5846 7.5846 7.7714 7.7714 8.0653 8.0653 8.3621 8.3621 9.2591 9.2591 10.3346 10.3346 11.1966 11.1966 13.7523 13.7523 14.9077 14.9077 16.8892 16.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7752 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3058 ( 2453 PWs) bands (ev): -2.4388 -2.4388 -2.3993 -2.3993 4.0753 4.0753 4.5063 4.5063 4.7597 4.7597 5.2231 5.2231 5.5347 5.5347 5.7645 5.7645 6.0451 6.0451 6.2337 6.2337 6.7387 6.7387 7.3284 7.3284 7.7284 7.7284 7.8073 7.8073 8.3092 8.3092 8.6933 8.6933 11.6774 11.6774 12.1627 12.1627 14.0461 14.0461 14.5606 14.5606 16.3215 16.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 11.2135 ev ! total energy = -211.76920247 Ry Harris-Foulkes estimate = -211.76920247 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 0.02608337 Ry hartree contribution = 29.59403429 Ry xc contribution = -76.50242146 Ry ewald contribution = -164.88671249 Ry smearing contrib. (-TS) = -0.00018618 Ry convergence has been achieved in 8 iterations Writing output data file AuSe.save init_run : 0.82s CPU 0.91s WALL ( 1 calls) electrons : 19.03s CPU 19.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.88s CPU 16.24s WALL ( 9 calls) sum_band : 2.70s CPU 2.76s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 0.42s CPU 0.43s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 570 calls) cegterg : 15.46s CPU 15.67s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.59s WALL ( 270 calls) addusdens : 0.31s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 9.72s CPU 10.05s WALL ( 1099 calls) s_psi : 0.64s CPU 0.68s WALL ( 1099 calls) g_psi : 0.03s CPU 0.02s WALL ( 799 calls) cdiaghg : 4.42s CPU 4.30s WALL ( 1039 calls) cegterg:over : 0.38s CPU 0.41s WALL ( 799 calls) cegterg:upda : 0.30s CPU 0.28s WALL ( 799 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 300 calls) cdiaghg:chol : 0.27s CPU 0.24s WALL ( 1039 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 1039 calls) cdiaghg:para : 0.22s CPU 0.26s WALL ( 2078 calls) Called by h_psi: h_psi:vloc : 8.71s CPU 8.98s WALL ( 1099 calls) h_psi:vnl : 1.01s CPU 1.06s WALL ( 1099 calls) add_vuspsi : 0.59s CPU 0.55s WALL ( 1099 calls) General routines calbec : 0.56s CPU 0.64s WALL ( 1369 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 9.50s CPU 9.73s WALL ( 157352 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.59s CPU 3.76s WALL ( 157697 calls) PWSCF : 21.94s CPU 23.51s WALL This run was terminated on: 13:35:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=