&control calculation='scf', title='Ag (100) 4 L + NiO 1 L symmetric adsorption exp a_0', verbosity='high', restart_mode='from_scratch', prefix='afm_o_start_ns_1' pseudo_dir = '/home/alex/pseudo', outdir='/scr', / &system ibrav= 6, celldm(1) = 10.922559d0,, celldm(3) = 3.2500000d0, nat=16, ntyp=3, ecutwfc = 40.0, ecutrho = 400.0, occupations='smearing', smearing='gaussian', degauss=0.002, nspin=2, starting_magnetization(2)=+0.9, starting_magnetization(3)=-0.9, lda_plus_u=.true. U_projection_type='ortho-atomic' Hubbard_U(2)=4.00 Hubbard_U(3)=4.00 starting_ns_eigenvalue(4,2,2) =1.0d0 starting_ns_eigenvalue(4,1,3) =1.0d0 / &electrons conv_thr = 1.0d-5 mixing_mode='local-TF' mixing_beta = 0.2 diagonalization='david', diago_david_ndim=4, / ATOMIC_SPECIES O 15.999 O.pbe-rrkjus.UPF Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF Ni2 58.6934 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS alat Ni1 0.249902989 0.249871514 1.096559995 Ni1 0.249902989 0.750128486 1.096559995 Ni2 0.750079069 0.249866022 1.096543372 Ni2 0.750079069 0.750133978 1.096543372 O -0.000034539 0.000000000 1.119116551 O 0.000033171 0.500000000 1.118809708 O 0.499937852 0.000000000 1.118848563 O 0.500045912 0.500000000 1.118614184 Ni1 0.249902989 0.249871514 -1.096559995 Ni1 0.249902989 0.750128486 -1.096559995 Ni2 0.750079069 0.249866022 -1.096543372 Ni2 0.750079069 0.750133978 -1.096543372 O -0.000034539 0.000000000 -1.119116551 O 0.000033171 0.500000000 -1.118809708 O 0.499937852 0.000000000 -1.118848563 O 0.500045912 0.500000000 -1.118614184 K_POINTS automatic 4 4 1 0 0 0