Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59: 3 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 35 24 7 1369 817 127 Max 36 25 8 1375 831 134 Sum 1261 889 253 49403 29595 4659 bravais-lattice index = 14 lattice parameter (alat) = 7.5173 a.u. unit-cell volume = 510.5925 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.517330 celldm(2)= 1.000000 celldm(3)= 1.387883 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 1.387883 ) 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 0.720522 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Ir 17.00 192.21700 Ir( 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 ) ( -0.6939417 ) 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 0.1441043), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2882087), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1441043), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2882087), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1441043), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2882087), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1441043), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2882087), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1441043), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2882087), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1441043), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2882087), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1441043), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2882087), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1441043), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2882087), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1441043), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2882087), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1441043), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2882087), 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: 49403 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 29595 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 222, 52) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1371) G-vector shells 0.01 Mb ( 703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 222, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99853, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 1.4 total cpu time spent up to now is 8.7 secs total energy = -490.23653978 Ry Harris-Foulkes estimate = -490.45228829 Ry estimated scf accuracy < 0.28785781 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -490.22527514 Ry Harris-Foulkes estimate = -490.55328524 Ry estimated scf accuracy < 0.80531771 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.0 secs total energy = -490.37712974 Ry Harris-Foulkes estimate = -490.37853680 Ry estimated scf accuracy < 0.00444308 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.4 secs total energy = -490.37825794 Ry Harris-Foulkes estimate = -490.37825586 Ry estimated scf accuracy < 0.00005813 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.8 total cpu time spent up to now is 21.6 secs total energy = -490.37827097 Ry Harris-Foulkes estimate = -490.37827033 Ry estimated scf accuracy < 0.00000417 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-09, avg # of iterations = 2.1 total cpu time spent up to now is 24.4 secs total energy = -490.37827325 Ry Harris-Foulkes estimate = -490.37827224 Ry estimated scf accuracy < 0.00000032 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 2.9 total cpu time spent up to now is 27.6 secs total energy = -490.37827384 Ry Harris-Foulkes estimate = -490.37827381 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 3.1 total cpu time spent up to now is 31.0 secs total energy = -490.37827472 Ry Harris-Foulkes estimate = -490.37827573 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.2 total cpu time spent up to now is 34.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3679 PWs) bands (ev): -76.3297 -76.3297 -76.3114 -76.3114 -43.2436 -43.2436 -43.1896 -43.1896 -29.9528 -29.9528 -29.7272 -29.7272 -29.6772 -29.6772 -29.6562 -29.6562 2.2295 2.2295 6.3220 6.3220 8.1876 8.1876 9.7878 9.7878 9.8230 9.8230 10.2222 10.2222 11.6137 11.6137 11.8036 11.8036 12.4843 12.4843 13.0960 13.0960 14.2897 14.2897 14.7478 14.7478 15.2965 15.2965 16.4216 16.4216 17.7569 17.7569 18.1441 18.1441 18.4443 18.4443 20.7217 20.7217 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 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 0.1441 ( 3697 PWs) bands (ev): -76.3279 -76.3279 -76.3132 -76.3132 -43.2386 -43.2386 -43.1946 -43.1946 -29.9254 -29.9254 -29.7225 -29.7225 -29.6853 -29.6853 -29.6821 -29.6821 2.4462 2.4462 5.3571 5.3571 9.3166 9.3166 9.9795 9.9795 9.9975 9.9975 10.4933 10.4933 11.6283 11.6283 11.9597 11.9597 12.3094 12.3094 12.4820 12.4820 13.7652 13.7652 14.1037 14.1037 16.2140 16.2140 16.4715 16.4715 17.2052 17.2052 17.2663 17.2663 19.3554 19.3554 20.4981 20.4981 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 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 0.2882 ( 3691 PWs) bands (ev): -76.3234 -76.3234 -76.3178 -76.3178 -43.2249 -43.2249 -43.2081 -43.2081 -29.8525 -29.8525 -29.7609 -29.7609 -29.7100 -29.7100 -29.6947 -29.6947 3.0792 3.0792 4.0816 4.0816 10.4895 10.4895 10.5335 10.5335 10.8136 10.8136 11.0504 11.0504 11.1738 11.1738 11.4449 11.4449 12.4178 12.4178 12.5166 12.5166 13.0862 13.0862 13.2103 13.2103 15.1112 15.1112 15.3694 15.3694 18.0227 18.0227 18.6229 18.6229 19.4828 19.4828 19.7924 19.7924 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3707 PWs) bands (ev): -76.3297 -76.3297 -76.3114 -76.3114 -43.2439 -43.2439 -43.1899 -43.1899 -29.9528 -29.9528 -29.7290 -29.7290 -29.6783 -29.6783 -29.6566 -29.6566 2.4445 2.4445 6.1437 6.1437 8.4445 8.4445 9.8632 9.8632 10.0655 10.0655 10.1625 10.1625 11.4384 11.4384 11.6837 11.6837 12.3030 12.3030 13.0360 13.0360 14.2149 14.2149 14.6154 14.6154 14.9369 14.9369 15.9271 15.9271 17.5842 17.5842 18.3445 18.3445 18.5241 18.5241 19.9870 19.9870 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 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 0.1441 ( 3695 PWs) bands (ev): -76.3279 -76.3279 -76.3131 -76.3131 -43.2386 -43.2386 -43.1950 -43.1950 -29.9253 -29.9253 -29.7242 -29.7242 -29.6857 -29.6857 -29.6832 -29.6832 2.6556 2.6556 5.3855 5.3855 9.0927 9.0927 10.0414 10.0414 10.4413 10.4413 10.4740 10.4740 11.3848 11.3848 11.7763 11.7763 12.0651 12.0651 12.6193 12.6193 13.7014 13.7014 14.0164 14.0164 15.7916 15.7916 16.5141 16.5141 16.7623 16.7623 17.6225 17.6225 18.7964 18.7964 19.9147 19.9147 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 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 0.1443 0.2882 ( 3687 PWs) bands (ev): -76.3234 -76.3234 -76.3177 -76.3177 -43.2249 -43.2249 -43.2083 -43.2083 -29.8526 -29.8526 -29.7611 -29.7611 -29.7115 -29.7115 -29.6959 -29.6959 3.2689 3.2689 4.2245 4.2245 9.9358 9.9358 10.5391 10.5391 10.7725 10.7725 11.1024 11.1024 11.2577 11.2577 11.3459 11.3459 12.3259 12.3259 12.5929 12.5929 13.0404 13.0404 13.1927 13.1927 15.3891 15.3891 15.9246 15.9246 17.2413 17.2413 18.1653 18.1653 18.3901 18.3901 19.2496 19.2496 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 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3716 PWs) bands (ev): -76.3296 -76.3296 -76.3113 -76.3113 -43.2441 -43.2441 -43.1906 -43.1906 -29.9526 -29.9526 -29.7332 -29.7332 -29.6809 -29.6809 -29.6573 -29.6573 3.0631 3.0631 5.7741 5.7741 9.1656 9.1656 9.7169 9.7169 9.9570 9.9570 10.4985 10.4985 11.1071 11.1071 11.6548 11.6548 11.8329 11.8329 13.1696 13.1696 13.6337 13.6337 14.3337 14.3337 14.6148 14.6148 15.1590 15.1590 16.7695 16.7695 17.6471 17.6471 18.9735 18.9735 20.0007 20.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1441 ( 3703 PWs) bands (ev): -76.3279 -76.3279 -76.3130 -76.3130 -43.2388 -43.2388 -43.1956 -43.1956 -29.9252 -29.9252 -29.7282 -29.7282 -29.6865 -29.6865 -29.6857 -29.6857 3.2552 3.2552 5.3995 5.3995 9.1043 9.1043 9.9119 9.9119 10.1309 10.1309 10.7694 10.7694 11.2671 11.2671 11.6440 11.6440 11.8693 11.8693 12.8551 12.8551 13.4827 13.4827 13.8600 13.8600 14.7724 14.7724 16.0300 16.0300 16.4038 16.4038 17.1008 17.1008 19.0183 19.0183 19.6124 19.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2882 ( 3704 PWs) bands (ev): -76.3233 -76.3233 -76.3176 -76.3176 -43.2254 -43.2254 -43.2089 -43.2089 -29.8528 -29.8528 -29.7616 -29.7616 -29.7151 -29.7151 -29.6990 -29.6990 3.7993 3.7993 4.5914 4.5914 9.3397 9.3397 9.8141 9.8141 10.6062 10.6062 11.0830 11.0830 11.2846 11.2846 11.6805 11.6805 12.2104 12.2104 12.6469 12.6469 13.0437 13.0437 13.2308 13.2308 15.3013 15.3013 15.9359 15.9359 16.5770 16.5770 17.3140 17.3140 17.7773 17.7773 18.5386 18.5386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3716 PWs) bands (ev): -76.3296 -76.3296 -76.3112 -76.3112 -43.2443 -43.2443 -43.1912 -43.1912 -29.9523 -29.9523 -29.7374 -29.7374 -29.6834 -29.6834 -29.6580 -29.6580 3.9708 3.9708 5.4122 5.4122 8.5534 8.5534 9.9228 9.9228 10.1159 10.1159 10.4809 10.4809 11.5350 11.5350 11.6425 11.6425 12.0806 12.0806 13.0502 13.0502 13.3931 13.3931 13.9727 13.9727 14.2546 14.2546 14.6823 14.6823 15.1548 15.1548 16.9284 16.9284 18.8544 18.8544 20.1766 20.1766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1441 ( 3707 PWs) bands (ev): -76.3278 -76.3278 -76.3129 -76.3129 -43.2391 -43.2391 -43.1962 -43.1962 -29.9251 -29.9251 -29.7323 -29.7323 -29.6887 -29.6887 -29.6867 -29.6867 4.1211 4.1211 5.3087 5.3087 8.6386 8.6386 9.5787 9.5787 10.1188 10.1188 10.6415 10.6415 11.6443 11.6443 11.8396 11.8396 12.1143 12.1143 12.8395 12.8395 13.3291 13.3291 13.6840 13.6840 14.2447 14.2447 14.8847 14.8847 15.3727 15.3727 17.0523 17.0523 18.6774 18.6774 19.3799 19.3800 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2882 ( 3698 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2256 -43.2256 -43.2094 -43.2094 -29.8529 -29.8529 -29.7623 -29.7623 -29.7185 -29.7185 -29.7020 -29.7020 4.5137 4.5137 4.9806 4.9806 8.7963 8.7963 9.0707 9.0707 10.5827 10.5827 11.0423 11.0423 11.2985 11.2985 11.7197 11.7197 12.2907 12.2907 12.6728 12.6728 13.2524 13.2524 13.3867 13.3867 14.1951 14.1951 14.5034 14.5034 16.5087 16.5087 17.4930 17.4930 17.8557 17.8557 18.7608 18.7608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3694 PWs) bands (ev): -76.3295 -76.3295 -76.3111 -76.3111 -43.2443 -43.2443 -43.1913 -43.1913 -29.9522 -29.9522 -29.7391 -29.7391 -29.6845 -29.6845 -29.6583 -29.6583 4.6842 4.6842 5.0978 5.0978 7.8435 7.8435 9.9049 9.9049 10.4194 10.4194 10.4707 10.4707 11.9103 11.9103 12.1021 12.1021 12.5509 12.5509 12.9121 12.9121 13.1551 13.1551 13.3883 13.3883 13.9279 13.9279 14.3318 14.3318 14.6449 14.6449 16.7058 16.7058 18.7924 18.7924 20.1516 20.1516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1441 ( 3726 PWs) bands (ev): -76.3278 -76.3278 -76.3129 -76.3129 -43.2393 -43.2393 -43.1964 -43.1964 -29.9251 -29.9251 -29.7341 -29.7341 -29.6899 -29.6899 -29.6870 -29.6870 4.7773 4.7773 5.1087 5.1087 7.9746 7.9746 9.8300 9.8300 10.1030 10.1030 10.5871 10.5871 11.9110 11.9110 11.9883 11.9883 12.4269 12.4269 12.6820 12.6820 13.2651 13.2651 13.5371 13.5371 13.9745 13.9745 14.1926 14.1926 15.0703 15.0703 17.1573 17.1573 18.3275 18.3275 19.2217 19.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2882 ( 3704 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2259 -43.2259 -43.2094 -43.2094 -29.8530 -29.8530 -29.7625 -29.7625 -29.7199 -29.7199 -29.7033 -29.7033 4.9694 4.9694 5.0937 5.0937 8.3435 8.3435 8.9751 8.9751 10.5559 10.5559 10.9998 10.9998 11.3060 11.3060 11.6325 11.6325 12.4680 12.4680 12.7750 12.7750 13.3563 13.3563 13.4853 13.4853 13.6779 13.6779 13.8846 13.8846 16.1486 16.1486 17.5416 17.5416 18.2148 18.2148 18.7466 18.7466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3729 PWs) bands (ev): -76.3297 -76.3297 -76.3114 -76.3114 -43.2441 -43.2441 -43.1904 -43.1904 -29.9526 -29.9526 -29.7320 -29.7320 -29.6802 -29.6802 -29.6571 -29.6571 2.8623 2.8623 5.8794 5.8794 8.9384 8.9384 9.8747 9.8747 9.9910 9.9910 10.4049 10.4049 11.2222 11.2222 11.5504 11.5504 11.9239 11.9239 13.1286 13.1286 13.7747 13.7747 14.3571 14.3571 14.6621 14.6621 15.4471 15.4471 17.1572 17.1572 18.4481 18.4481 18.7458 18.7458 18.9044 18.9044 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 0.5367 0.5367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1441 ( 3711 PWs) bands (ev): -76.3279 -76.3279 -76.3131 -76.3131 -43.2388 -43.2388 -43.1954 -43.1954 -29.9252 -29.9252 -29.7271 -29.7271 -29.6862 -29.6862 -29.6851 -29.6851 3.0612 3.0612 5.4049 5.4049 9.0728 9.0728 10.0334 10.0334 10.2488 10.2488 10.8478 10.8478 11.1802 11.1802 11.4002 11.4002 12.0293 12.0293 12.8006 12.8006 13.5475 13.5475 13.9027 13.9027 14.9877 14.9877 16.0915 16.0915 16.7328 16.7328 17.8160 17.8160 18.0862 18.0862 19.3720 19.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2882 ( 3693 PWs) bands (ev): -76.3233 -76.3233 -76.3176 -76.3176 -43.2253 -43.2253 -43.2086 -43.2086 -29.8527 -29.8527 -29.7614 -29.7614 -29.7140 -29.7140 -29.6981 -29.6981 3.6299 3.6299 4.4802 4.4802 9.5077 9.5077 10.1120 10.1120 10.5995 10.5995 11.0429 11.0429 11.1779 11.1779 11.6358 11.6358 12.3325 12.3325 12.6087 12.6087 13.0310 13.0310 13.2001 13.2001 15.7208 15.7208 16.0381 16.0381 16.5983 16.5983 17.0360 17.0360 17.7500 17.7500 18.7873 18.7873 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 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 = 0.1250 0.3608-0.0000 ( 3713 PWs) bands (ev): -76.3296 -76.3296 -76.3112 -76.3112 -43.2442 -43.2442 -43.1910 -43.1910 -29.9524 -29.9524 -29.7361 -29.7361 -29.6827 -29.6827 -29.6579 -29.6579 3.6379 3.6379 5.5495 5.5495 9.1396 9.1396 9.8030 9.8030 9.9059 9.9059 10.3347 10.3347 11.4322 11.4322 11.5383 11.5383 11.7413 11.7413 13.0877 13.0877 13.3969 13.3969 14.2653 14.2653 14.4230 14.4230 14.8325 14.8325 16.0221 16.0221 17.5845 17.5845 18.6500 18.6500 19.0019 19.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1441 ( 3713 PWs) bands (ev): -76.3278 -76.3278 -76.3130 -76.3130 -43.2391 -43.2391 -43.1960 -43.1960 -29.9251 -29.9251 -29.7311 -29.7311 -29.6880 -29.6880 -29.6866 -29.6866 3.8057 3.8057 5.3650 5.3650 9.2035 9.2035 9.4482 9.4482 10.0751 10.0751 10.6159 10.6159 11.1630 11.1630 11.8130 11.8130 12.1009 12.1009 12.9151 12.9151 13.3342 13.3342 13.7772 13.7772 14.3595 14.3595 15.4446 15.4446 15.7592 15.7592 17.2717 17.2717 17.9756 17.9756 19.2772 19.2772 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 0.5833 0.5833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2882 ( 3700 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2256 -43.2256 -43.2092 -43.2092 -29.8528 -29.8528 -29.7620 -29.7620 -29.7176 -29.7176 -29.7011 -29.7011 4.2624 4.2624 4.8642 4.8642 9.1587 9.1587 9.3158 9.3158 10.4955 10.4955 10.8861 10.8861 11.1451 11.1451 11.7976 11.7976 12.3686 12.3686 12.6067 12.6067 13.1814 13.1814 13.3501 13.3501 14.6056 14.6056 15.1448 15.1448 16.0756 16.0756 16.8884 16.8884 17.7812 17.7812 19.2537 19.2537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3711 PWs) bands (ev): -76.3296 -76.3296 -76.3111 -76.3111 -43.2443 -43.2443 -43.1914 -43.1914 -29.9522 -29.9522 -29.7391 -29.7391 -29.6845 -29.6845 -29.6584 -29.6584 4.5512 4.5512 5.2424 5.2424 8.0616 8.0616 9.7534 9.7534 10.2297 10.2297 10.5344 10.5344 11.5955 11.5955 11.8892 11.8892 12.2610 12.2610 12.8202 12.8202 13.6135 13.6135 13.7711 13.7711 14.2039 14.2039 14.5564 14.5564 14.6699 14.6699 17.0301 17.0301 18.3063 18.3063 19.0727 19.0727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1441 ( 3716 PWs) bands (ev): -76.3278 -76.3278 -76.3129 -76.3129 -43.2393 -43.2393 -43.1964 -43.1964 -29.9250 -29.9250 -29.7340 -29.7340 -29.6898 -29.6898 -29.6871 -29.6871 4.6556 4.6556 5.2232 5.2232 8.2130 8.2130 9.6709 9.6709 10.1837 10.1837 10.4509 10.4509 11.4584 11.4584 11.9390 11.9390 12.3462 12.3462 12.7968 12.7968 13.3263 13.3263 13.7535 13.7535 14.1611 14.1611 14.4089 14.4089 15.0165 15.0165 17.4150 17.4150 17.8010 17.8010 18.6010 18.6010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2882 ( 3723 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2260 -43.2260 -43.2096 -43.2096 -29.8530 -29.8530 -29.7624 -29.7624 -29.7200 -29.7200 -29.7033 -29.7033 4.8959 4.8959 5.1243 5.1243 8.5859 8.5859 9.1103 9.1103 10.4360 10.4360 10.7096 10.7096 11.2210 11.2210 11.6338 11.6338 12.4013 12.4013 12.7265 12.7265 13.2287 13.2287 13.5653 13.5653 13.9220 13.9220 14.1056 14.1056 15.7570 15.7570 16.6834 16.6834 18.5861 18.5861 19.6569 19.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3723 PWs) bands (ev): -76.3296 -76.3296 -76.3111 -76.3111 -43.2443 -43.2443 -43.1915 -43.1915 -29.9522 -29.9522 -29.7390 -29.7390 -29.6845 -29.6845 -29.6585 -29.6585 4.4606 4.4606 5.3443 5.3443 8.3604 8.3604 9.6756 9.6756 9.8273 9.8273 10.7135 10.7135 11.1901 11.1901 11.6164 11.6164 12.3953 12.3953 12.8769 12.8769 13.6728 13.6728 14.0384 14.0384 14.2617 14.2617 14.6673 14.6673 15.2768 15.2768 17.5022 17.5022 17.5955 17.5955 18.0635 18.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1441 ( 3717 PWs) bands (ev): -76.3278 -76.3278 -76.3129 -76.3129 -43.2392 -43.2392 -43.1964 -43.1964 -29.9250 -29.9250 -29.7339 -29.7339 -29.6897 -29.6897 -29.6873 -29.6873 4.5725 4.5725 5.2987 5.2987 8.5542 8.5542 9.6097 9.6097 9.8107 9.8107 10.6185 10.6185 11.0537 11.0537 11.8337 11.8337 12.4278 12.4278 12.8053 12.8053 13.3921 13.3921 13.8364 13.8364 14.2343 14.2343 14.9074 14.9074 15.0333 15.0333 16.6679 16.6679 17.8627 17.8627 18.9308 18.9308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2882 ( 3726 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2260 -43.2260 -43.2096 -43.2096 -29.8530 -29.8530 -29.7623 -29.7623 -29.7202 -29.7202 -29.7034 -29.7034 4.8424 4.8424 5.1360 5.1360 8.9398 8.9398 9.2644 9.2644 10.0995 10.0995 10.5216 10.5216 11.1083 11.1083 11.6595 11.6595 12.3374 12.3374 12.6754 12.6754 13.1993 13.1993 13.5766 13.5766 14.1441 14.1441 14.4373 14.4373 15.4343 15.4343 16.0229 16.0229 18.7764 18.7764 20.2358 20.2358 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 0.7478 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3719 PWs) bands (ev): -76.3295 -76.3295 -76.3111 -76.3111 -43.2445 -43.2445 -43.1915 -43.1915 -29.9522 -29.9522 -29.7402 -29.7402 -29.6853 -29.6853 -29.6587 -29.6587 5.0600 5.0600 5.1803 5.1803 7.8137 7.8137 9.5042 9.5042 9.6835 9.6835 10.9653 10.9653 11.3466 11.3466 11.6726 11.6726 12.7761 12.7761 13.0335 13.0335 13.6163 13.6163 13.7542 13.7542 14.2033 14.2033 14.6226 14.6226 15.1258 15.1258 16.8098 16.8098 17.3142 17.3142 17.8369 17.8369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1441 ( 3721 PWs) bands (ev): -76.3278 -76.3278 -76.3129 -76.3129 -43.2393 -43.2393 -43.1966 -43.1966 -29.9250 -29.9250 -29.7350 -29.7350 -29.6905 -29.6905 -29.6876 -29.6876 5.0892 5.0892 5.2063 5.2063 8.0995 8.0995 9.5020 9.5020 9.6980 9.6980 10.8656 10.8656 11.2985 11.2985 11.8001 11.8001 12.1809 12.1809 12.8216 12.8216 13.4159 13.4159 13.8099 13.8099 14.2958 14.2958 14.6827 14.6827 14.9052 14.9052 16.2710 16.2710 18.0748 18.0748 18.5265 18.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2882 ( 3727 PWs) bands (ev): -76.3232 -76.3232 -76.3175 -76.3175 -43.2261 -43.2261 -43.2097 -43.2097 -29.8530 -29.8530 -29.7624 -29.7624 -29.7213 -29.7213 -29.7043 -29.7043 5.1361 5.1361 5.2494 5.2494 8.8302 8.8302 9.3896 9.3896 9.8078 9.8078 10.4507 10.4507 11.1664 11.1664 11.3346 11.3346 12.2868 12.2868 12.7244 12.7244 13.0135 13.0135 13.4466 13.4466 14.3249 14.3249 14.5487 14.5487 15.0742 15.0742 15.6247 15.6247 19.7435 19.7435 20.0008 20.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4491 ev ! total energy = -490.37827637 Ry Harris-Foulkes estimate = -490.37827636 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.81522684 Ry hartree contribution = 114.93084089 Ry xc contribution = -101.45188676 Ry ewald contribution = -314.04182660 Ry smearing contrib. (-TS) = -0.00017706 Ry convergence has been achieved in 9 iterations Writing output data file SbIr.save init_run : 1.16s CPU 1.23s WALL ( 1 calls) electrons : 30.89s CPU 31.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.57s CPU 26.02s WALL ( 10 calls) sum_band : 4.65s CPU 4.72s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.65s CPU 0.67s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 630 calls) cegterg : 24.31s CPU 24.59s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.26s WALL ( 300 calls) addusdens : 0.38s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 16.05s CPU 16.27s WALL ( 1142 calls) s_psi : 1.02s CPU 1.08s WALL ( 1142 calls) g_psi : 0.02s CPU 0.04s WALL ( 812 calls) cdiaghg : 5.62s CPU 5.73s WALL ( 1082 calls) cegterg:over : 0.70s CPU 0.72s WALL ( 812 calls) cegterg:upda : 0.63s CPU 0.57s WALL ( 812 calls) cegterg:last : 0.30s CPU 0.23s WALL ( 300 calls) cdiaghg:chol : 0.34s CPU 0.34s WALL ( 1082 calls) cdiaghg:inve : 0.17s CPU 0.20s WALL ( 1082 calls) cdiaghg:para : 0.34s CPU 0.33s WALL ( 2164 calls) Called by h_psi: h_psi:vloc : 13.63s CPU 13.78s WALL ( 1142 calls) h_psi:vnl : 2.39s CPU 2.44s WALL ( 1142 calls) add_vuspsi : 1.26s CPU 1.26s WALL ( 1142 calls) General routines calbec : 1.47s CPU 1.52s WALL ( 1442 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 15.24s CPU 15.36s WALL ( 202648 calls) interpolate : 0.01s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 5.58s CPU 5.67s WALL ( 203032 calls) PWSCF : 35.08s CPU 36.74s WALL This run was terminated on: 19:59:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=