Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:18:40 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 32 32 9 1214 1214 182 Max 33 33 11 1223 1223 185 Sum 1165 1165 337 43819 43819 6629 bravais-lattice index = 14 lattice parameter (alat) = 7.3057 a.u. unit-cell volume = 453.1592 (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 = 80.0000 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)= 7.305681 celldm(2)= 1.000000 celldm(3)= 1.341956 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 1.341956 ) 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 0.745181 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( -0.6709778 ) 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 ) ( -0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( -0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( 0.6709778 ) 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 ) ( -0.6709778 ) 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 ) ( -0.6709778 ) 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 0.1490362), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2980725), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1490362), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2980725), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1490362), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2980725), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1490362), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2980725), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1490362), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2980725), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1490362), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2980725), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1490362), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2980725), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1490362), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2980725), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1490362), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2980725), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1490362), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2980725), 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: 43819 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 320, 52) NL pseudopotentials 0.33 Mb ( 160, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1223) G-vector shells 0.00 Mb ( 594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 320, 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 43.99825, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 26.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 6.8 secs total energy = -601.83076030 Ry Harris-Foulkes estimate = -602.15045087 Ry estimated scf accuracy < 0.46896569 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.2 total cpu time spent up to now is 10.7 secs total energy = -601.81353893 Ry Harris-Foulkes estimate = -601.96495020 Ry estimated scf accuracy < 0.24188193 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 2.5 total cpu time spent up to now is 14.4 secs total energy = -601.79435931 Ry Harris-Foulkes estimate = -602.09362546 Ry estimated scf accuracy < 1.31871548 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.9 secs total energy = -601.93331306 Ry Harris-Foulkes estimate = -601.93334474 Ry estimated scf accuracy < 0.00026017 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-07, avg # of iterations = 3.9 total cpu time spent up to now is 23.3 secs total energy = -601.93370594 Ry Harris-Foulkes estimate = -601.93373356 Ry estimated scf accuracy < 0.00009343 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 1.1 total cpu time spent up to now is 26.1 secs total energy = -601.93371288 Ry Harris-Foulkes estimate = -601.93371343 Ry estimated scf accuracy < 0.00000247 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30.2 secs total energy = -601.93371386 Ry Harris-Foulkes estimate = -601.93371395 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.9 total cpu time spent up to now is 33.2 secs total energy = -601.93371391 Ry Harris-Foulkes estimate = -601.93371391 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 3.1 total cpu time spent up to now is 37.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5475 PWs) bands (ev): -78.7843 -78.7843 -78.7681 -78.7681 -44.4969 -44.4969 -44.4618 -44.4618 -42.8141 -42.8141 -42.7303 -42.7303 -42.7274 -42.7274 -42.7129 -42.7129 -0.0432 -0.0432 4.3881 4.3881 6.6137 6.6137 9.1045 9.1045 9.2695 9.2695 10.1023 10.1023 10.8091 10.8091 10.8098 10.8098 11.2886 11.2886 11.3988 11.3988 12.1958 12.1958 12.2630 12.2630 13.6283 13.6283 13.6518 13.6518 14.2128 14.2128 16.1552 16.1552 16.4274 16.4274 16.5022 16.5022 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 0.1490 ( 5506 PWs) bands (ev): -78.7831 -78.7831 -78.7706 -78.7706 -44.4936 -44.4936 -44.4650 -44.4650 -42.8066 -42.8066 -42.7386 -42.7386 -42.7262 -42.7262 -42.7145 -42.7145 0.1801 0.1801 3.3227 3.3227 7.9052 7.9052 9.2604 9.2604 9.4125 9.4125 10.2269 10.2269 10.8912 10.8912 10.9066 10.9066 11.0432 11.0432 11.0447 11.0447 11.9358 11.9358 11.9913 11.9913 13.4118 13.4118 14.1565 14.1565 14.6989 14.6989 16.0827 16.0827 16.0891 16.0891 16.3876 16.3876 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 0.2981 ( 5488 PWs) bands (ev): -78.7789 -78.7789 -78.7739 -78.7739 -44.4843 -44.4843 -44.4734 -44.4734 -42.7859 -42.7859 -42.7600 -42.7600 -42.7225 -42.7225 -42.7180 -42.7180 0.8434 0.8434 1.9203 1.9203 9.5808 9.5808 9.8232 9.8232 9.8289 9.8289 10.3101 10.3101 10.4212 10.4212 10.4256 10.4256 11.1807 11.1807 11.1879 11.1879 11.5553 11.5553 11.5698 11.5698 13.2004 13.2004 14.1487 14.1487 15.2142 15.2142 15.5608 15.5608 15.8118 15.8118 16.1721 16.1721 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 0.1443-0.0000 ( 5480 PWs) bands (ev): -78.7835 -78.7835 -78.7690 -78.7690 -44.4972 -44.4972 -44.4617 -44.4617 -42.8143 -42.8143 -42.7302 -42.7302 -42.7276 -42.7276 -42.7132 -42.7132 0.1602 0.1602 4.3810 4.3810 6.8411 6.8411 9.0617 9.0617 9.2768 9.2768 10.0179 10.0179 10.5977 10.5977 10.6981 10.6981 11.1532 11.1532 11.4055 11.4055 12.1872 12.1872 12.2554 12.2554 12.8379 12.8379 13.4582 13.4582 13.5879 13.5879 15.3492 15.3492 16.5464 16.5464 16.9429 16.9429 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 0.0022 0.0022 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 0.1490 ( 5486 PWs) bands (ev): -78.7817 -78.7817 -78.7710 -78.7710 -44.4938 -44.4938 -44.4648 -44.4648 -42.8067 -42.8067 -42.7384 -42.7384 -42.7262 -42.7262 -42.7147 -42.7147 0.3807 0.3807 3.4290 3.4290 7.8571 7.8571 9.2983 9.2983 9.4627 9.4627 10.1484 10.1484 10.5076 10.5076 10.7017 10.7017 10.9865 10.9865 11.2081 11.2081 11.9019 11.9019 11.9665 11.9665 13.2800 13.2800 13.4905 13.4905 13.9589 13.9589 15.1824 15.1824 16.1535 16.1535 16.4875 16.4875 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 0.2981 ( 5480 PWs) bands (ev): -78.7785 -78.7785 -78.7741 -78.7741 -44.4844 -44.4844 -44.4734 -44.4734 -42.7860 -42.7860 -42.7600 -42.7600 -42.7226 -42.7226 -42.7183 -42.7183 1.0335 1.0335 2.0863 2.0863 9.0315 9.0315 9.7609 9.7609 9.8495 9.8495 10.2108 10.2108 10.3214 10.3214 10.4484 10.4484 11.1456 11.1456 11.2363 11.2363 11.5187 11.5187 11.5689 11.5689 13.2979 13.2979 14.0564 14.0564 14.4636 14.4636 14.8395 14.8395 15.3357 15.3357 15.7497 15.7497 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 0.2887-0.0000 ( 5480 PWs) bands (ev): -78.7824 -78.7824 -78.7701 -78.7701 -44.4977 -44.4977 -44.4618 -44.4618 -42.8146 -42.8146 -42.7301 -42.7301 -42.7281 -42.7281 -42.7139 -42.7139 0.7549 0.7549 4.2844 4.2844 7.4961 7.4961 8.5495 8.5495 9.3628 9.3628 9.6474 9.6474 10.3089 10.3089 10.4712 10.4712 10.7658 10.7658 11.5202 11.5202 11.8623 11.8623 12.1765 12.1765 12.2508 12.2508 12.5621 12.5621 13.2806 13.2806 14.4992 14.4992 15.9629 15.9629 17.1503 17.1503 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 0.1490 ( 5501 PWs) bands (ev): -78.7820 -78.7820 -78.7714 -78.7714 -44.4941 -44.4941 -44.4652 -44.4652 -42.8068 -42.8068 -42.7386 -42.7386 -42.7270 -42.7270 -42.7153 -42.7153 0.9646 0.9646 3.6589 3.6589 7.6158 7.6158 9.0762 9.0762 9.4622 9.4622 9.7924 9.7924 10.2304 10.2304 10.4348 10.4348 10.8316 10.8316 11.3934 11.3934 11.7364 11.7364 11.9046 11.9046 12.3959 12.3959 13.1077 13.1077 13.2700 13.2700 14.0422 14.0422 16.0604 16.0604 16.4062 16.4062 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 0.2981 ( 5482 PWs) bands (ev): -78.7783 -78.7783 -78.7743 -78.7743 -44.4847 -44.4847 -44.4737 -44.4737 -42.7861 -42.7861 -42.7601 -42.7601 -42.7232 -42.7232 -42.7189 -42.7189 1.5793 1.5793 2.5405 2.5405 8.0765 8.0765 8.7479 8.7479 9.7752 9.7752 10.1669 10.1669 10.3720 10.3720 10.5336 10.5336 11.0517 11.0517 11.3574 11.3574 11.4477 11.4477 11.5975 11.5975 12.7311 12.7311 13.1549 13.1549 13.9800 13.9800 14.1101 14.1101 15.0661 15.0661 15.4966 15.4966 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 0.8468 0.8468 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 ( 5458 PWs) bands (ev): -78.7820 -78.7820 -78.7696 -78.7696 -44.4977 -44.4977 -44.4621 -44.4621 -42.8145 -42.8145 -42.7303 -42.7303 -42.7287 -42.7287 -42.7142 -42.7142 1.6742 1.6742 3.8639 3.8639 7.4653 7.4653 8.5127 8.5127 9.4835 9.4835 9.6135 9.6135 10.1509 10.1509 10.2866 10.2866 10.4104 10.4104 11.4850 11.4850 11.6501 11.6501 11.8099 11.8099 12.1426 12.1426 12.2597 12.2597 12.5564 12.5564 13.7271 13.7271 15.0919 15.0919 17.2280 17.2280 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 0.1490 ( 5465 PWs) bands (ev): -78.7807 -78.7807 -78.7711 -78.7711 -44.4942 -44.4942 -44.4652 -44.4652 -42.8067 -42.8067 -42.7385 -42.7385 -42.7274 -42.7274 -42.7157 -42.7157 1.8568 1.8568 3.6733 3.6733 7.0300 7.0300 8.3714 8.3714 9.5585 9.5585 9.8642 9.8642 10.2072 10.2072 10.3422 10.3422 10.6880 10.6880 11.4653 11.4653 11.5497 11.5497 11.7975 11.7975 12.1033 12.1033 12.4033 12.4033 12.6104 12.6104 13.8055 13.8055 15.6868 15.6868 16.1364 16.1364 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 0.2981 ( 5475 PWs) bands (ev): -78.7782 -78.7782 -78.7742 -78.7742 -44.4849 -44.4849 -44.4739 -44.4739 -42.7861 -42.7861 -42.7602 -42.7602 -42.7239 -42.7239 -42.7194 -42.7194 2.3714 2.3714 3.0836 3.0836 6.9909 6.9909 7.5978 7.5978 9.7730 9.7730 10.0277 10.0277 10.2403 10.2403 10.6097 10.6097 11.0589 11.0589 11.4193 11.4193 11.5419 11.5419 11.6699 11.6699 12.0413 12.0413 12.1897 12.1897 13.4074 13.4074 14.5357 14.5357 14.6341 14.6341 15.7586 15.7586 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 ( 5456 PWs) bands (ev): -78.7820 -78.7820 -78.7696 -78.7696 -44.4978 -44.4978 -44.4623 -44.4623 -42.8144 -42.8144 -42.7304 -42.7304 -42.7290 -42.7290 -42.7144 -42.7144 2.5150 2.5150 3.1992 3.1992 7.0298 7.0298 9.4732 9.4732 9.5076 9.5076 9.5867 9.5867 9.8866 9.8866 10.0530 10.0530 10.4157 10.4157 11.3448 11.3448 11.4873 11.4873 11.7026 11.7026 11.9668 11.9668 12.1569 12.1569 12.2618 12.2618 13.4273 13.4273 14.8359 14.8359 17.1478 17.1478 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 0.1490 ( 5476 PWs) bands (ev): -78.7810 -78.7810 -78.7714 -78.7714 -44.4943 -44.4943 -44.4655 -44.4655 -42.8068 -42.8068 -42.7387 -42.7387 -42.7277 -42.7277 -42.7159 -42.7159 2.6425 2.6425 3.2500 3.2500 6.7091 6.7091 8.2126 8.2126 9.5935 9.5935 9.7329 9.7329 10.2032 10.2032 10.5757 10.5757 10.5779 10.5779 11.4051 11.4051 11.5280 11.5280 11.7507 11.7507 11.9216 11.9216 12.0778 12.0778 12.4540 12.4540 13.8482 13.8482 15.3948 15.3948 16.0120 16.0120 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 0.2981 ( 5470 PWs) bands (ev): -78.7779 -78.7779 -78.7743 -78.7743 -44.4850 -44.4850 -44.4740 -44.4740 -42.7862 -42.7862 -42.7601 -42.7601 -42.7241 -42.7241 -42.7196 -42.7196 2.9601 2.9601 3.2353 3.2353 6.4721 6.4721 7.0195 7.0195 9.7627 9.7627 9.9721 9.9721 10.1557 10.1557 10.5622 10.5622 11.1676 11.1676 11.5372 11.5372 11.6244 11.6244 11.6886 11.6886 11.7184 11.7184 11.8634 11.8634 13.1750 13.1750 14.3756 14.3756 14.8708 14.8708 15.8410 15.8410 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 ( 5493 PWs) bands (ev): -78.7830 -78.7830 -78.7700 -78.7700 -44.4976 -44.4976 -44.4619 -44.4619 -42.8146 -42.8146 -42.7302 -42.7302 -42.7281 -42.7281 -42.7137 -42.7137 0.5595 0.5595 4.3351 4.3351 7.2833 7.2833 8.9281 8.9281 9.2464 9.2464 9.6420 9.6420 10.3496 10.3496 10.5190 10.5190 10.8728 10.8728 11.4916 11.4916 11.9804 11.9804 12.1878 12.1878 12.2504 12.2504 12.7604 12.7604 13.4134 13.4134 15.4706 15.4706 15.9263 15.9263 16.3637 16.3637 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 0.3918 0.3918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1490 ( 5483 PWs) bands (ev): -78.7819 -78.7819 -78.7707 -78.7707 -44.4938 -44.4938 -44.4651 -44.4651 -42.8067 -42.8067 -42.7385 -42.7385 -42.7267 -42.7267 -42.7150 -42.7150 0.7732 0.7732 3.6007 3.6007 7.7452 7.7452 9.3160 9.3160 9.5454 9.5454 9.6157 9.6157 10.3157 10.3157 10.3713 10.3713 10.9560 10.9560 11.3397 11.3397 11.7916 11.7916 11.9273 11.9273 12.5770 12.5770 13.0672 13.0672 13.4857 13.4857 14.9030 14.9030 15.1703 15.1703 16.9686 16.9686 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 0.2981 ( 5487 PWs) bands (ev): -78.7785 -78.7785 -78.7743 -78.7743 -44.4846 -44.4846 -44.4736 -44.4736 -42.7861 -42.7861 -42.7601 -42.7601 -42.7231 -42.7231 -42.7186 -42.7186 1.4020 1.4020 2.3978 2.3978 8.4134 8.4134 9.1209 9.1209 9.7032 9.7032 10.1087 10.1087 10.4292 10.4292 10.4547 10.4547 11.1818 11.1818 11.2419 11.2419 11.4885 11.4885 11.5751 11.5751 13.2072 13.2072 13.3056 13.3056 13.8801 13.8801 14.0137 14.0137 14.7531 14.7531 16.1031 16.1031 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 ( 5483 PWs) bands (ev): -78.7827 -78.7827 -78.7699 -78.7699 -44.4977 -44.4977 -44.4622 -44.4622 -42.8145 -42.8145 -42.7303 -42.7303 -42.7288 -42.7288 -42.7142 -42.7142 1.3203 1.3203 4.1178 4.1178 7.9949 7.9949 8.1980 8.1980 9.0235 9.0235 9.3003 9.3003 10.2370 10.2370 10.4659 10.4659 10.5226 10.5226 11.5313 11.5313 11.6428 11.6428 12.1312 12.1312 12.1687 12.1687 12.2619 12.2619 12.9817 12.9817 14.5337 14.5337 15.2585 15.2585 16.0300 16.0300 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 0.1490 ( 5484 PWs) bands (ev): -78.7817 -78.7817 -78.7710 -78.7710 -44.4941 -44.4941 -44.4654 -44.4654 -42.8067 -42.8067 -42.7386 -42.7386 -42.7274 -42.7274 -42.7155 -42.7155 1.5157 1.5157 3.7546 3.7546 7.4656 7.4656 8.4879 8.4879 9.2309 9.2309 9.6826 9.6826 10.1677 10.1677 10.4129 10.4129 10.8167 10.8167 11.4917 11.4917 11.5706 11.5706 11.8604 11.8604 12.1611 12.1611 12.6203 12.6203 12.9015 12.9015 14.0663 14.0663 14.9113 14.9113 16.5441 16.5441 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2981 ( 5479 PWs) bands (ev): -78.7783 -78.7783 -78.7741 -78.7741 -44.4848 -44.4848 -44.4739 -44.4739 -42.7861 -42.7861 -42.7601 -42.7601 -42.7237 -42.7237 -42.7192 -42.7192 2.0788 2.0788 2.9143 2.9143 7.5504 7.5504 8.0829 8.0829 9.4688 9.4688 9.8243 9.8243 10.3753 10.3753 10.6011 10.6011 11.1248 11.1248 11.3393 11.3393 11.5350 11.5350 11.6451 11.6451 12.2784 12.2784 12.5987 12.5987 13.0468 13.0468 13.6751 13.6751 15.0471 15.0471 16.6342 16.6342 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 ( 5463 PWs) bands (ev): -78.7819 -78.7819 -78.7699 -78.7699 -44.4979 -44.4979 -44.4622 -44.4622 -42.8145 -42.8145 -42.7303 -42.7303 -42.7290 -42.7290 -42.7145 -42.7145 2.3029 2.3029 3.5293 3.5293 7.1230 7.1230 8.9482 8.9482 9.1687 9.1687 9.2813 9.2813 9.9958 9.9958 10.3056 10.3056 10.6010 10.6010 11.4299 11.4299 11.6970 11.6970 11.7946 11.7946 12.1227 12.1227 12.2331 12.2331 12.2552 12.2552 13.7797 13.7797 14.5981 14.5981 16.0437 16.0437 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 0.1490 ( 5473 PWs) bands (ev): -78.7811 -78.7811 -78.7711 -78.7711 -44.4942 -44.4942 -44.4655 -44.4655 -42.8068 -42.8068 -42.7386 -42.7386 -42.7278 -42.7278 -42.7159 -42.7159 2.4526 2.4526 3.5035 3.5035 6.8900 6.8900 8.1963 8.1963 9.0295 9.0295 9.6496 9.6496 10.1264 10.1264 10.5697 10.5697 10.7543 10.7543 11.4586 11.4586 11.5716 11.5716 11.8352 11.8352 12.0435 12.0435 12.1357 12.1357 12.3975 12.3975 14.1129 14.1129 14.5546 14.5546 15.8860 15.8860 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 0.2981 ( 5478 PWs) bands (ev): -78.7781 -78.7781 -78.7743 -78.7743 -44.4850 -44.4850 -44.4741 -44.4741 -42.7862 -42.7862 -42.7602 -42.7602 -42.7241 -42.7241 -42.7196 -42.7196 2.8478 2.8478 3.2896 3.2896 6.7520 6.7520 7.2691 7.2691 9.2441 9.2441 9.5872 9.5872 10.3585 10.3585 10.5397 10.5397 11.1456 11.1456 11.4533 11.4533 11.5949 11.5949 11.7358 11.7358 11.8649 11.8649 11.9470 11.9470 12.8063 12.8063 13.4816 13.4816 15.5567 15.5567 16.8365 16.8365 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 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5474 PWs) bands (ev): -78.7827 -78.7827 -78.7696 -78.7696 -44.4978 -44.4978 -44.4624 -44.4624 -42.8145 -42.8145 -42.7303 -42.7303 -42.7293 -42.7293 -42.7144 -42.7144 2.1679 2.1679 3.7938 3.7938 7.2881 7.2881 8.3894 8.3894 8.9166 8.9166 9.0822 9.0822 10.1345 10.1345 10.5664 10.5664 10.6474 10.6474 11.4379 11.4379 11.8158 11.8158 11.8569 11.8569 12.1592 12.1592 12.2425 12.2425 12.6370 12.6370 14.1691 14.1691 14.6259 14.6259 14.7008 14.7008 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1490 ( 5456 PWs) bands (ev): -78.7809 -78.7809 -78.7706 -78.7706 -44.4941 -44.4941 -44.4655 -44.4655 -42.8067 -42.8067 -42.7386 -42.7386 -42.7278 -42.7278 -42.7158 -42.7158 2.3288 2.3288 3.6896 3.6896 7.4178 7.4178 7.6680 7.6680 8.6747 8.6747 9.6152 9.6152 10.2004 10.2004 10.5523 10.5523 10.7967 10.7967 11.4708 11.4708 11.6177 11.6177 11.8723 11.8723 12.0971 12.0971 12.3582 12.3582 12.4563 12.4563 13.4226 13.4226 14.6593 14.6593 16.0537 16.0537 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 0.2981 ( 5474 PWs) bands (ev): -78.7780 -78.7780 -78.7741 -78.7741 -44.4850 -44.4850 -44.4740 -44.4740 -42.7862 -42.7862 -42.7602 -42.7602 -42.7241 -42.7241 -42.7196 -42.7196 2.7662 2.7662 3.3134 3.3134 7.2732 7.2732 7.4593 7.4593 8.6213 8.6213 9.2926 9.2926 10.3792 10.3792 10.5337 10.5337 11.1371 11.1371 11.4043 11.4043 11.5895 11.5895 11.7451 11.7451 11.9910 11.9910 12.1032 12.1032 12.5775 12.5775 12.9060 12.9060 15.9485 15.9485 17.3410 17.3410 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 0.5774-0.0000 ( 5446 PWs) bands (ev): -78.7817 -78.7817 -78.7695 -78.7695 -44.4978 -44.4978 -44.4623 -44.4623 -42.8145 -42.8145 -42.7302 -42.7302 -42.7294 -42.7294 -42.7145 -42.7145 2.9057 2.9057 3.3388 3.3388 6.7245 6.7245 8.4328 8.4328 8.7037 8.7037 9.7543 9.7543 9.8167 9.8167 10.6567 10.6567 10.8672 10.8672 11.4931 11.4931 11.6648 11.6648 11.9105 11.9105 12.1557 12.1557 12.2298 12.2298 12.4308 12.4308 13.5792 13.5792 14.0460 14.0460 14.6675 14.6675 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 0.1490 ( 5452 PWs) bands (ev): -78.7808 -78.7808 -78.7705 -78.7705 -44.4941 -44.4941 -44.4655 -44.4655 -42.8067 -42.8067 -42.7386 -42.7386 -42.7280 -42.7280 -42.7159 -42.7159 3.0063 3.0063 3.3796 3.3796 6.8751 6.8751 8.0130 8.0130 8.2076 8.2076 9.8333 9.8333 10.1035 10.1035 10.4438 10.4438 10.7982 10.7982 11.4960 11.4960 11.6217 11.6217 11.8897 11.8897 12.1135 12.1135 12.2144 12.2144 12.3243 12.3243 13.1346 13.1346 14.8435 14.8435 15.5421 15.5421 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 0.2981 ( 5467 PWs) bands (ev): -78.7777 -78.7777 -78.7741 -78.7741 -44.4851 -44.4851 -44.4740 -44.4740 -42.7862 -42.7862 -42.7601 -42.7601 -42.7242 -42.7242 -42.7197 -42.7197 3.2363 3.2363 3.3968 3.3968 7.0582 7.0582 7.3974 7.3974 8.1030 8.1030 8.9814 8.9814 10.3844 10.3844 10.4423 10.4423 11.1403 11.1403 11.4765 11.4765 11.5263 11.5263 11.6277 11.6277 12.0525 12.0525 12.1165 12.1165 12.4030 12.4030 12.6773 12.6773 16.5836 16.5836 17.2315 17.2315 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7544 ev ! total energy = -601.93371392 Ry Harris-Foulkes estimate = -601.93371393 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -430.12055375 Ry hartree contribution = 236.39131138 Ry xc contribution = -82.89231668 Ry ewald contribution = -325.31207949 Ry smearing contrib. (-TS) = -0.00007539 Ry convergence has been achieved in 9 iterations Writing output data file CoSb.save init_run : 1.16s CPU 1.38s WALL ( 1 calls) electrons : 33.83s CPU 34.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.15s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.00s CPU 29.87s WALL ( 9 calls) sum_band : 4.34s CPU 4.40s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.50s CPU 0.51s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 570 calls) cegterg : 27.26s CPU 27.66s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 270 calls) addusdens : 0.14s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 19.50s CPU 19.81s WALL ( 983 calls) s_psi : 0.79s CPU 0.77s WALL ( 983 calls) g_psi : 0.04s CPU 0.05s WALL ( 683 calls) cdiaghg : 5.25s CPU 5.17s WALL ( 953 calls) cegterg:over : 0.84s CPU 0.89s WALL ( 683 calls) cegterg:upda : 0.72s CPU 0.73s WALL ( 683 calls) cegterg:last : 0.22s CPU 0.27s WALL ( 270 calls) cdiaghg:chol : 0.27s CPU 0.31s WALL ( 953 calls) cdiaghg:inve : 0.17s CPU 0.18s WALL ( 953 calls) cdiaghg:para : 0.29s CPU 0.31s WALL ( 1906 calls) Called by h_psi: h_psi:vloc : 17.11s CPU 17.32s WALL ( 983 calls) h_psi:vnl : 2.34s CPU 2.43s WALL ( 983 calls) add_vuspsi : 1.32s CPU 1.26s WALL ( 983 calls) General routines calbec : 1.39s CPU 1.51s WALL ( 1253 calls) fft : 0.05s CPU 0.04s WALL ( 186 calls) fftw : 19.13s CPU 19.45s WALL ( 185308 calls) Parallel routines fft_scatter : 6.55s CPU 6.51s WALL ( 185494 calls) PWSCF : 37.60s CPU 41.24s WALL This run was terminated on: 17:19:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=