Program PWSCF v.4.3.2 starts on 18Jun2018 at 23:48:14 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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... Reading input from stdin G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 12517 3545 973 1052899 158715 22983 bravais-lattice index = 0 lattice parameter (alat) = 11.4470 a.u. unit-cell volume = 1499.9425 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 232.00 number of Kohn-Sham states= 139 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 1200.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 410 8 0) EXX-fraction = 0.00 celldm(1)= 11.446996 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/sayan/Desktop/espresso-4.3.2/pseudo/fe_pbesol_v1.5.uspp.F.UPF MD5 check sum: a3f38e9a1a818e424be8f97771a26c64 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Ti read from file: /home/sayan/Desktop/espresso-4.3.2/pseudo/ti_pbesol_v1.4.uspp.F.UPF MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for Sn read from file: /home/sayan/Desktop/espresso-4.3.2/pseudo/sn_pbesol_v1.4.uspp.F.UPF MD5 check sum: 463fec1d5456f1e96ec1bfcad4b7b038 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 891 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 4 for Cr read from file: /home/sayan/Desktop/espresso-4.3.2/pseudo/cr_pbesol_v1.5.uspp.F.UPF MD5 check sum: a621641e0be27168676a837af8893d0f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 857 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.950 0.950 0.950 0.950 0.950 atomic species valence mass pseudopotential Fe 16.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cr 14.00 51.99600 Cr( 1.00) Starting magnetic structure atomic species magnetization Fe 0.500 Ti 0.400 Sn 0.900 Cr 0.400 48 Sym.Ops. (with inversion) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Fe tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Fe tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Fe tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Fe tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Fe tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Fe tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Fe tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Ti tau( 9) = ( 0.5000000 0.5000000 0.5000000 ) 10 Ti tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Ti tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Ti tau( 12) = ( 0.0000000 0.0000000 0.5000000 ) 13 Sn tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Sn tau( 14) = ( 0.0000000 0.5000000 0.5000000 ) 15 Sn tau( 15) = ( 0.5000000 0.0000000 0.5000000 ) 16 Cr tau( 16) = ( 0.5000000 0.5000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Fe tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Fe tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Fe tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Fe tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Fe tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Fe tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Fe tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Fe tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Ti tau( 9) = ( 0.5000000 0.5000000 0.5000000 ) 10 Ti tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Ti tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Ti tau( 12) = ( 0.0000000 0.0000000 0.5000000 ) 13 Sn tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Sn tau( 14) = ( 0.0000000 0.5000000 0.5000000 ) 15 Sn tau( 15) = ( 0.5000000 0.0000000 0.5000000 ) 16 Cr tau( 16) = ( 0.5000000 0.5000000 0.0000000 ) number of k points= 70 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 36) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 37) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 39) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 40) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 41) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 42) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 43) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 44) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 46) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 47) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 48) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 49) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 50) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 51) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 52) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 53) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 54) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 55) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 56) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 57) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 58) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 59) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 60) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 61) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 63) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 64) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 66) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 67) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 68) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 69) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 36) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 37) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 39) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 40) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 41) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 42) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 43) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 44) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 46) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 47) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 48) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 49) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 50) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 51) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 52) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 53) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 54) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 55) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 56) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 57) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 58) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 59) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 60) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 61) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 63) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 64) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 66) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 67) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 68) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 69) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 1052899 G-vectors FFT dimensions: ( 128, 128, 128) Smooth grid: 158715 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 42.28 Mb ( 19933, 139) NL pseudopotentials 87.60 Mb ( 19933, 288) Each V/rho on FFT grid 64.00 Mb (2097152, 2) Each G-vector array 8.03 Mb (1052899) G-vector shells 0.03 Mb ( 3322) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 169.11 Mb ( 19933, 556) Each subspace H/S matrix 4.72 Mb ( 556, 556) Each matrix 0.61 Mb ( 288, 139) Arrays for rho mixing 256.00 Mb (2097152, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.003794 Check: negative starting charge=(component2): -0.001638 starting charge 215.99965, renormalised to 232.00000 negative rho (up, down): 0.407E-02 0.176E-02 Starting wfc are 181 atomic wfcs total cpu time spent up to now is 862.0 secs per-process dynamical memory: 697.3 Mb Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.641E-03 0.136E-02 total cpu time spent up to now is 3473.7 secs WARNING: integrated charge= 233.73611455, expected= 232.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from electrons : error # 1 charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...