Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59:49 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 41 29 8 1969 1172 178 Max 42 30 9 1976 1200 185 Sum 1495 1069 301 70973 42661 6501 bravais-lattice index = 14 lattice parameter (alat) = 8.2203 a.u. unit-cell volume = 733.1945 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 8.220308 celldm(2)= 1.000000 celldm(3)= 1.524138 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 1.524138 ) 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 0.656109 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Ir 17.00 192.21700 Ir( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( -0.7620690 ) 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 ) ( -0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( -0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( 0.7620690 ) 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 ) ( -0.7620690 ) 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 ) ( -0.7620690 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1640271), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3280543), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1640271), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3280543), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1640271), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3280543), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1640271), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3280543), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1640271), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3280543), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1640271), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3280543), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1640271), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3280543), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1640271), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3280543), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 70973 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 42661 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 296, 70) NL pseudopotentials 0.61 Mb ( 148, 272) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 1974) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 296, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 57.99639, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.7 total cpu time spent up to now is 13.4 secs total energy = -518.82188231 Ry Harris-Foulkes estimate = -518.88726341 Ry estimated scf accuracy < 0.14054117 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.1 total cpu time spent up to now is 18.1 secs total energy = -518.80968875 Ry Harris-Foulkes estimate = -518.86138967 Ry estimated scf accuracy < 0.09010954 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.8 secs total energy = -518.82984669 Ry Harris-Foulkes estimate = -518.85930362 Ry estimated scf accuracy < 0.07977799 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -518.84347310 Ry Harris-Foulkes estimate = -518.84419744 Ry estimated scf accuracy < 0.00151284 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 4.5 total cpu time spent up to now is 32.3 secs total energy = -518.84391440 Ry Harris-Foulkes estimate = -518.84393342 Ry estimated scf accuracy < 0.00004967 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-08, avg # of iterations = 2.4 total cpu time spent up to now is 36.7 secs total energy = -518.84392486 Ry Harris-Foulkes estimate = -518.84392583 Ry estimated scf accuracy < 0.00000277 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.8 total cpu time spent up to now is 41.2 secs total energy = -518.84392547 Ry Harris-Foulkes estimate = -518.84392547 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.7 total cpu time spent up to now is 46.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2169 -44.2169 -44.2159 -44.2159 -30.8742 -30.8742 -30.8673 -30.8673 -30.6665 -30.6665 -30.6647 -30.6647 0.9551 0.9551 3.4938 3.4938 5.1660 5.1660 7.7590 7.7590 8.6850 8.6850 8.7763 8.7763 8.8255 8.8255 9.0332 9.0332 9.1786 9.1786 9.6918 9.6918 9.9548 9.9548 11.1791 11.1791 11.3773 11.3773 11.5762 11.5762 12.2787 12.2787 12.7738 12.7738 13.1049 13.1049 13.4782 13.4782 14.8491 14.8491 15.8299 15.8299 15.8807 15.8807 15.9088 15.9088 16.9279 16.9279 16.9423 16.9423 17.1717 17.1717 17.3456 17.3456 17.4968 17.4968 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1640 ( 5286 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2167 -44.2167 -44.2162 -44.2162 -30.8732 -30.8732 -30.8684 -30.8684 -30.6662 -30.6662 -30.6649 -30.6649 1.1822 1.1822 2.7974 2.7974 5.7891 5.7891 7.4443 7.4443 8.6389 8.6389 8.7532 8.7532 8.9302 8.9302 9.0582 9.0582 9.4512 9.4512 10.0269 10.0269 10.2360 10.2360 11.1384 11.1384 11.1861 11.1861 11.4274 11.4274 11.9377 11.9377 12.8750 12.8750 13.2896 13.2896 13.5331 13.5331 14.4477 14.4477 14.9127 14.9127 15.1911 15.1911 16.4118 16.4118 16.8564 16.8564 16.9491 16.9491 17.1211 17.1211 17.4420 17.4420 17.6465 17.6465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.3281 ( 5334 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2166 -44.2166 -44.2166 -44.2166 -30.8709 -30.8709 -30.8709 -30.8709 -30.6656 -30.6656 -30.6656 -30.6656 1.8362 1.8362 1.8362 1.8362 6.6839 6.6839 6.6839 6.6839 8.6433 8.6433 8.6433 8.6433 8.9108 8.9108 8.9108 8.9108 10.6419 10.6419 10.6419 10.6419 10.8643 10.8643 10.8643 10.8643 11.1282 11.1282 11.1282 11.1282 11.5203 11.5203 11.5203 11.5203 13.6200 13.6200 13.6200 13.6200 14.0769 14.0769 14.0769 14.0769 16.3820 16.3820 16.3820 16.3820 16.8499 16.8499 16.8499 16.8499 17.2420 17.2420 17.2420 17.2420 17.4106 17.4106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5287 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2168 -44.2168 -44.2162 -44.2162 -30.8740 -30.8740 -30.8678 -30.8678 -30.6668 -30.6668 -30.6653 -30.6653 1.1738 1.1738 3.6999 3.6999 5.3074 5.3074 7.4918 7.4918 7.8325 7.8325 8.4003 8.4003 8.8638 8.8638 9.1525 9.1525 9.3715 9.3715 9.4362 9.4362 9.7219 9.7219 11.2987 11.2987 11.6086 11.6086 12.2087 12.2087 12.3210 12.3210 12.6827 12.6827 12.9772 12.9772 13.6007 13.6007 14.0447 14.0447 14.9226 14.9226 15.0207 15.0207 15.3750 15.3750 16.8855 16.8855 17.2106 17.2106 17.3241 17.3241 17.6480 17.6480 18.1383 18.1383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.1640 ( 5317 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2168 -44.2168 -44.2163 -44.2163 -30.8732 -30.8732 -30.8687 -30.8687 -30.6667 -30.6667 -30.6655 -30.6655 1.4004 1.4004 3.0106 3.0106 5.8587 5.8587 7.4169 7.4169 7.9172 7.9172 8.1496 8.1496 8.8387 8.8387 9.0373 9.0373 9.5359 9.5359 9.8903 9.8903 10.1248 10.1248 11.1341 11.1341 11.3763 11.3763 12.1469 12.1469 12.4422 12.4422 12.6708 12.6708 12.9415 12.9415 13.1505 13.1505 14.0670 14.0670 14.6434 14.6434 14.8195 14.8195 15.7120 15.7120 16.8561 16.8561 17.1663 17.1663 17.4076 17.4076 17.7361 17.7361 17.9440 17.9440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.3281 ( 5340 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2166 -44.2166 -44.2166 -44.2166 -30.8710 -30.8710 -30.8710 -30.8710 -30.6661 -30.6661 -30.6661 -30.6661 2.0529 2.0529 2.0529 2.0529 6.6848 6.6848 6.6848 6.6848 8.0307 8.0307 8.0307 8.0307 8.8709 8.8709 8.8709 8.8709 10.5026 10.5026 10.5026 10.5026 10.7301 10.7301 10.7301 10.7301 11.1637 11.1637 11.1637 11.1637 12.2788 12.2788 12.2788 12.2788 13.1862 13.1862 13.1862 13.1862 13.7594 13.7594 13.7594 13.7594 16.5066 16.5066 16.5066 16.5066 16.7962 16.7962 16.7962 16.7962 17.1362 17.1362 17.1362 17.1362 17.8214 17.8214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5325 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2169 -44.2169 -44.2165 -44.2165 -30.8735 -30.8735 -30.8688 -30.8688 -30.6678 -30.6678 -30.6667 -30.6667 1.8073 1.8073 4.2140 4.2140 5.7261 5.7261 6.1654 6.1654 7.2046 7.2046 8.2209 8.2209 8.5313 8.5313 8.9745 8.9745 9.0655 9.0655 9.3782 9.3782 9.9701 9.9701 11.1519 11.1519 11.5399 11.5399 11.6745 11.6745 11.7739 11.7739 12.1770 12.1770 13.3090 13.3090 13.7963 13.7963 14.1364 14.1364 14.3262 14.3262 14.4381 14.4381 15.6524 15.6524 17.3711 17.3711 17.7945 17.7945 17.8907 17.8907 18.1118 18.1118 18.8973 18.8973 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.1640 ( 5330 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2169 -44.2169 -44.2166 -44.2166 -30.8728 -30.8728 -30.8696 -30.8696 -30.6676 -30.6676 -30.6668 -30.6668 2.0322 2.0322 3.6111 3.6111 5.7337 5.7337 6.7007 6.7007 7.1390 7.1390 7.5356 7.5356 8.9635 8.9635 9.0031 9.0031 9.2638 9.2638 9.7031 9.7031 10.2477 10.2477 10.9212 10.9212 11.2872 11.2872 11.6944 11.6944 11.9062 11.9062 12.4533 12.4533 13.0874 13.0874 13.5888 13.5888 13.8305 13.8305 14.0560 14.0560 15.1350 15.1350 15.5154 15.5154 17.1821 17.1821 17.6632 17.6632 17.8573 17.8573 17.9514 17.9514 18.1306 18.1306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.3281 ( 5340 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2167 -44.2167 -44.2167 -44.2167 -30.8712 -30.8712 -30.8712 -30.8712 -30.6672 -30.6672 -30.6672 -30.6672 2.6787 2.6787 2.6787 2.6787 6.2821 6.2821 6.2821 6.2821 7.2192 7.2192 7.2192 7.2192 9.0170 9.0170 9.0170 9.0170 10.1142 10.1142 10.1142 10.1142 10.7034 10.7034 10.7034 10.7034 11.0210 11.0210 11.0210 11.0210 12.1969 12.1969 12.1969 12.1969 13.0619 13.0619 13.0619 13.0619 13.9205 13.9205 13.9205 13.9205 16.3376 16.3376 16.3376 16.3376 16.5653 16.5653 16.5653 16.5653 17.3016 17.3016 17.3016 17.3016 18.3098 18.3098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5329 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2170 -44.2170 -44.2166 -44.2166 -30.8727 -30.8727 -30.8700 -30.8700 -30.6684 -30.6684 -30.6678 -30.6678 2.7413 2.7413 4.1570 4.1570 5.5423 5.5423 6.3870 6.3870 6.7513 6.7513 7.3363 7.3363 8.4359 8.4359 8.6064 8.6064 9.1710 9.1710 9.2378 9.2378 10.4946 10.4946 10.5867 10.5867 10.9844 10.9844 11.3778 11.3778 11.8572 11.8572 11.9995 11.9995 12.3006 12.3006 12.7741 12.7741 14.0505 14.0505 15.1001 15.1001 15.7498 15.7498 17.0655 17.0655 17.5765 17.5765 17.8800 17.8800 18.6392 18.6392 18.9956 18.9956 19.4602 19.4602 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4949 0.1640 ( 5333 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2169 -44.2169 -44.2167 -44.2167 -30.8724 -30.8724 -30.8705 -30.8705 -30.6683 -30.6683 -30.6679 -30.6679 2.9646 2.9646 4.2078 4.2078 4.9408 4.9408 5.9835 5.9835 6.6987 6.6987 7.4948 7.4948 8.8568 8.8568 9.1444 9.1444 9.1927 9.1927 9.5272 9.5272 10.4697 10.4697 10.6079 10.6079 11.0198 11.0198 11.3414 11.3414 11.6404 11.6404 11.9956 11.9956 12.2977 12.2977 12.8766 12.8766 13.9707 13.9707 14.9662 14.9662 15.9516 15.9516 16.3446 16.3446 17.1441 17.1441 17.6116 17.6116 18.2804 18.2804 18.2924 18.2924 18.8762 18.8762 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3281 ( 5316 PWs) bands (ev): -77.3135 -77.3135 -77.3135 -77.3135 -44.2168 -44.2168 -44.2168 -44.2168 -30.8714 -30.8714 -30.8714 -30.8714 -30.6681 -30.6681 -30.6681 -30.6681 3.5932 3.5932 3.5932 3.5932 5.1526 5.1526 5.1526 5.1526 7.0902 7.0902 7.0902 7.0902 9.1037 9.1037 9.1037 9.1037 10.0414 10.0414 10.0414 10.0414 10.6596 10.6596 10.6596 10.6596 11.1786 11.1786 11.1786 11.1786 11.5331 11.5331 11.5331 11.5331 12.2828 12.2828 12.2828 12.2828 14.6335 14.6335 14.6335 14.6335 16.2060 16.2060 16.2060 16.2060 16.9847 16.9847 16.9847 16.9847 17.6050 17.6050 17.6050 17.6050 19.1203 19.1203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5334 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2169 -44.2169 -44.2165 -44.2165 -30.8737 -30.8737 -30.8686 -30.8686 -30.6675 -30.6675 -30.6663 -30.6663 1.6006 1.6006 4.0669 4.0669 5.5878 5.5878 6.8951 6.8951 6.9128 6.9128 8.2969 8.2969 8.7670 8.7670 9.0281 9.0281 9.2806 9.2806 9.4251 9.4251 9.4997 9.4997 11.2991 11.2991 11.5342 11.5342 11.8323 11.8323 11.9170 11.9170 12.6281 12.6281 13.5511 13.5511 13.8358 13.8358 13.9036 13.9036 14.3797 14.3797 14.5037 14.5037 15.2181 15.2181 17.1318 17.1318 17.3057 17.3057 17.7762 17.7762 18.1419 18.1419 18.5303 18.5303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474 0.1640 ( 5312 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2168 -44.2168 -44.2165 -44.2165 -30.8729 -30.8729 -30.8693 -30.8693 -30.6673 -30.6673 -30.6665 -30.6665 1.8261 1.8261 3.4189 3.4189 5.8857 5.8857 7.0141 7.0141 7.3506 7.3506 7.4978 7.4978 8.6603 8.6603 9.0532 9.0532 9.6015 9.6015 9.7752 9.7752 9.9699 9.9699 11.0553 11.0553 11.2777 11.2777 11.9467 11.9467 12.0920 12.0920 12.7185 12.7185 13.2311 13.2311 13.5559 13.5559 13.6977 13.6977 14.1630 14.1630 15.1077 15.1077 15.2203 15.2203 17.0991 17.0991 17.1948 17.1948 17.5786 17.5786 17.9305 17.9305 18.3773 18.3773 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.3281 ( 5322 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2167 -44.2167 -44.2167 -44.2167 -30.8711 -30.8711 -30.8711 -30.8711 -30.6669 -30.6669 -30.6669 -30.6669 2.4730 2.4730 2.4765 2.4765 6.5424 6.5424 6.5601 6.5601 7.3025 7.3025 7.3299 7.3299 8.8363 8.8363 8.8602 8.8602 10.2808 10.2808 10.4388 10.4388 10.6063 10.6063 10.6373 10.6373 10.9638 10.9638 11.1551 11.1551 12.3214 12.3214 12.3739 12.3739 13.2385 13.2385 13.2462 13.2462 13.7608 13.7608 13.8463 13.8463 16.1656 16.1656 16.1704 16.1704 16.5054 16.5054 16.5397 16.5397 17.5091 17.5092 17.6041 17.6041 17.8483 17.8483 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5327 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2170 -44.2170 -44.2166 -44.2166 -30.8730 -30.8730 -30.8697 -30.8697 -30.6683 -30.6683 -30.6675 -30.6675 2.4018 2.4018 4.4232 4.4232 5.7766 5.7766 6.1373 6.1373 6.5802 6.5802 7.8662 7.8662 8.3950 8.3950 8.5046 8.5046 8.8907 8.8907 9.4730 9.4730 9.9112 9.9112 10.8769 10.8769 10.9747 10.9747 11.5260 11.5260 11.9458 11.9458 12.0808 12.0808 12.8391 12.8391 13.3008 13.3008 14.1909 14.1909 15.1645 15.1645 15.6741 15.6741 16.1909 16.1909 17.2092 17.2092 17.9238 17.9238 18.1250 18.1250 18.7143 18.7143 19.0067 19.0067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.4124 0.1640 ( 5333 PWs) bands (ev): -77.3136 -77.3136 -77.3135 -77.3135 -44.2169 -44.2169 -44.2167 -44.2167 -30.8725 -30.8725 -30.8702 -30.8702 -30.6682 -30.6682 -30.6676 -30.6676 2.6248 2.6248 4.1076 4.1076 5.3703 5.3703 6.2415 6.2415 6.8277 6.8277 7.3044 7.3044 8.2723 8.2723 9.0697 9.0697 9.4551 9.4551 9.7206 9.7206 10.1245 10.1245 10.8695 10.8695 10.9721 10.9721 11.3084 11.3084 11.8654 11.8654 12.2493 12.2493 12.7302 12.7302 13.1188 13.1188 14.2705 14.2705 14.9537 14.9537 15.6622 15.6622 16.0509 16.0509 17.2468 17.2468 17.3873 17.3873 17.6695 17.6695 18.1684 18.1684 18.7310 18.7310 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1235 0.1235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3281 ( 5328 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2168 -44.2168 -44.2168 -44.2168 -30.8714 -30.8714 -30.8714 -30.8714 -30.6679 -30.6679 -30.6678 -30.6678 3.2540 3.2540 3.2679 3.2679 5.7734 5.7734 5.7919 5.7919 6.8143 6.8143 6.8790 6.8790 8.8303 8.8303 8.8763 8.8763 10.0617 10.0617 10.1455 10.1455 10.7696 10.7696 10.8122 10.8122 11.0132 11.0132 11.2157 11.2157 11.5265 11.5265 11.6092 11.6092 12.7475 12.7475 12.8455 12.8455 14.8470 14.8470 14.8599 14.8599 15.9822 15.9822 15.9959 15.9959 16.4891 16.4891 16.5113 16.5113 17.9111 17.9111 17.9854 17.9854 18.3769 18.3770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565 0.8893 0.8893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5344 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2170 -44.2170 -44.2167 -44.2167 -30.8724 -30.8724 -30.8705 -30.8705 -30.6686 -30.6686 -30.6681 -30.6681 3.1943 3.1943 3.9336 3.9336 5.5650 5.5650 6.6970 6.6970 6.8955 6.8955 7.0683 7.0683 7.7090 7.7090 8.4689 8.4689 8.8104 8.8104 9.5379 9.5379 9.8021 9.8021 10.7219 10.7219 11.1797 11.1797 11.4694 11.4694 11.7468 11.7468 12.1979 12.1979 12.3324 12.3324 12.8562 12.8562 14.1136 14.1136 15.5545 15.5545 16.4988 16.4988 17.3027 17.3027 17.5561 17.5561 17.8413 17.8413 18.6342 18.6342 18.7537 18.7537 18.8556 18.8557 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1640 ( 5329 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2169 -44.2169 -44.2168 -44.2168 -30.8721 -30.8721 -30.8708 -30.8708 -30.6685 -30.6685 -30.6682 -30.6682 3.4169 3.4169 4.0970 4.0970 5.1904 5.1904 5.7938 5.7938 6.3831 6.3831 7.3471 7.3471 8.5153 8.5153 8.6950 8.6950 9.3589 9.3589 9.8150 9.8150 9.9660 9.9660 10.5529 10.5529 11.1817 11.1817 11.4807 11.4807 11.6900 11.6900 12.0932 12.0932 12.2409 12.2409 12.8078 12.8078 14.2033 14.2033 15.4623 15.4623 16.1539 16.1539 16.6942 16.6942 17.1310 17.1310 17.6007 17.6007 17.9690 17.9690 18.2801 18.2801 19.2471 19.2471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3281 ( 5316 PWs) bands (ev): -77.3135 -77.3135 -77.3135 -77.3135 -44.2168 -44.2168 -44.2168 -44.2168 -30.8715 -30.8715 -30.8714 -30.8714 -30.6684 -30.6684 -30.6683 -30.6683 3.9833 3.9833 4.0281 4.0281 4.9316 4.9316 4.9551 4.9551 6.6881 6.6881 6.7475 6.7475 8.9177 8.9177 9.0084 9.0084 9.9885 9.9885 10.0438 10.0438 10.6229 10.6229 10.7104 10.7104 11.0926 11.0926 11.2202 11.2202 11.5984 11.5984 11.6578 11.6578 12.2405 12.2405 12.3363 12.3363 14.9678 14.9678 15.0091 15.0091 16.0524 16.0524 16.1300 16.1300 16.8135 16.8135 16.8723 16.8723 18.2296 18.2296 18.2303 18.2303 19.1228 19.1229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1122 0.1122 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5332 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2169 -44.2169 -44.2168 -44.2168 -30.8721 -30.8721 -30.8709 -30.8709 -30.6686 -30.6686 -30.6683 -30.6683 3.2677 3.2677 4.1569 4.1569 5.3915 5.3915 6.7086 6.7086 6.8375 6.8375 7.4874 7.4874 7.8302 7.8302 8.0194 8.0194 8.1865 8.1865 9.3121 9.3121 9.6013 9.6013 10.8608 10.8608 11.1765 11.1765 11.6114 11.6114 11.9319 11.9319 12.2979 12.2979 12.4277 12.4277 13.0232 13.0232 14.3282 14.3282 16.5544 16.5544 16.6396 16.6396 17.0167 17.0167 17.4865 17.4865 17.9401 17.9401 18.0243 18.0243 18.3179 18.3179 18.5541 18.5541 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1640 ( 5331 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2169 -44.2169 -44.2168 -44.2168 -30.8719 -30.8719 -30.8711 -30.8711 -30.6686 -30.6686 -30.6683 -30.6683 3.4844 3.4844 4.2900 4.2900 5.5063 5.5063 5.5917 5.5917 6.4327 6.4327 6.7730 6.7730 8.2574 8.2574 8.9447 8.9447 9.1828 9.1828 9.5510 9.5510 9.8448 9.8448 10.5206 10.5206 11.2157 11.2157 11.5777 11.5777 11.9555 11.9555 12.1316 12.1316 12.4336 12.4336 12.7925 12.7925 14.5905 14.5905 15.9674 15.9674 16.6338 16.6338 16.7097 16.7097 16.8442 16.8442 16.9934 16.9934 18.1373 18.1373 18.5464 18.5464 18.7374 18.7374 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3281 ( 5346 PWs) bands (ev): -77.3136 -77.3136 -77.3136 -77.3136 -44.2169 -44.2169 -44.2169 -44.2169 -30.8716 -30.8716 -30.8715 -30.8715 -30.6685 -30.6685 -30.6684 -30.6684 4.0289 4.0289 4.0885 4.0885 5.3687 5.3687 5.3754 5.3754 6.0339 6.0339 6.1429 6.1429 8.9157 8.9157 8.9847 8.9847 9.7416 9.7416 9.8708 9.8708 10.7732 10.7732 10.9340 10.9340 10.9656 10.9656 11.1114 11.1114 11.6971 11.6971 11.7072 11.7072 12.4675 12.4675 12.5145 12.5145 15.3596 15.3596 15.5324 15.5324 15.9161 15.9161 16.0099 16.0099 16.9171 16.9171 16.9790 16.9790 17.8714 17.8714 17.8962 17.8962 18.9763 18.9764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7417 0.7417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0242 ev ! total energy = -518.84392548 Ry Harris-Foulkes estimate = -518.84392548 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.06885592 Ry hartree contribution = 120.10611176 Ry xc contribution = -114.43611472 Ry ewald contribution = -343.44484017 Ry smearing contrib. (-TS) = -0.00022644 Ry convergence has been achieved in 8 iterations Writing output data file Si3Ir.save init_run : 1.71s CPU 1.78s WALL ( 1 calls) electrons : 41.74s CPU 42.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.42s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.68s CPU 35.13s WALL ( 9 calls) sum_band : 6.07s CPU 6.10s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 1.00s CPU 1.02s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 456 calls) cegterg : 32.18s CPU 32.57s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.92s WALL ( 216 calls) addusdens : 0.46s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 19.33s CPU 19.61s WALL ( 949 calls) s_psi : 3.28s CPU 3.27s WALL ( 949 calls) g_psi : 0.06s CPU 0.05s WALL ( 709 calls) cdiaghg : 7.55s CPU 7.66s WALL ( 901 calls) cegterg:over : 1.15s CPU 1.18s WALL ( 709 calls) cegterg:upda : 0.84s CPU 0.89s WALL ( 709 calls) cegterg:last : 0.34s CPU 0.32s WALL ( 216 calls) cdiaghg:chol : 0.42s CPU 0.45s WALL ( 901 calls) cdiaghg:inve : 0.22s CPU 0.29s WALL ( 901 calls) cdiaghg:para : 0.53s CPU 0.50s WALL ( 1802 calls) Called by h_psi: h_psi:vloc : 14.28s CPU 14.57s WALL ( 949 calls) h_psi:vnl : 4.98s CPU 4.98s WALL ( 949 calls) add_vuspsi : 2.83s CPU 2.81s WALL ( 949 calls) General routines calbec : 2.92s CPU 2.94s WALL ( 1165 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 15.90s CPU 16.20s WALL ( 195840 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 6.36s CPU 6.30s WALL ( 196185 calls) PWSCF : 46.82s CPU 49.17s WALL This run was terminated on: 20: 0:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=