&control calculation = 'scf' tprnfor=.true. tstress=.true. / &system ibrav= 1, celldm(1)= 7.85, nat= 4, ntyp= 1, ecutwfc= 30.0, ecutrho= 250.0, occupations='smearing', smearing='mp', degauss=0.02, lda_plus_U = .true., Hubbard_U(1) = 4.4, / &electrons mixing_beta= 0.7, conv_thr= 1.d-9 / ATOMIC_SPECIES Au 196.966 Au.pz-rrkjus_aewfc.UPF ATOMIC_POSITIONS {crystal} Au 0.04 0.00 0.00 Au 0.00 0.50 0.50 Au 0.50 0.00 0.50 Au 0.50 0.50 0.00 K_POINTS {automatic} 4 4 4 1 1 1