1 &control 2 calculation = 'scf' 3 tprnfor=.true. 4 tstress=.true. 5 / 6 &system 7 ibrav= 1, celldm(1)= 7.85, 8 nat= 4, ntyp= 1, 9 ecutwfc= 30.0, ecutrho= 250.0, 10 occupations='smearing', smearing='mp', degauss=0.02, 11 lda_plus_U = .true., Hubbard_U(1) = 4.4, 12 / 13 &electrons 14 mixing_beta= 0.7, 15 conv_thr= 1.d-9 16 / 17ATOMIC_SPECIES 18 Au 196.966 Au.pz-rrkjus_aewfc.UPF 19ATOMIC_POSITIONS {crystal} 20 Au 0.04 0.00 0.00 21 Au 0.00 0.50 0.50 22 Au 0.50 0.00 0.50 23 Au 0.50 0.50 0.00 24K_POINTS {automatic} 254 4 4 1 1 1 26