Dear all I've problems with the adsorption of a AlF3 molecule on Cu(100). The relaxation calculation never end.
I 've doubts about if the pseudopotential of Fluorine is correct. I proved with a simple test system like fluorine bulk and calculate the cell parameter. The structure of bulk fluorine used in the calculation is a cubic Pm-3n (223) spacial group with 8 atoms in the 2a y 6d positions. The lattice parameter experimental data is 6,67 A but mi result is around 4,23 A. I proved with higher ecutrho and both pseudopotential present in http://www.quantum-espresso.org/pseudo.php and the result is the same; around 4 A. Has anyone work with these pseudopotential for Fluorine? These is some problem in yours calculations? My input file is: &control prefix='fluor', outdir='./output' pseudo_dir = '/home/valeria/QE_4.3.2/espresso-4.3.2/pseudo' calculation = 'scf' tprnfor = .TRUE. tstress = .TRUE. / &system ibrav= 1, celldm(1) = 12.00, nat= 8, ntyp= 1, ecutwfc = 30 ecutrho = 400 occupations = 'smearing' smearing = 'mv' degauss = 0.02 / &electrons conv_thr = 1.D-5 / &ions / ATOMIC_SPECIES F 18.9984 F.pbe-n-van_ak.UPF ATOMIC_POSITIONS crystal F 0.000000000 0.000000000 0.000000000 F 0.500000000 0.500000000 0.500000000 F 0.250000000 0.500000000 0.000000000 F 0.750000000 0.500000000 0.000000000 F 0.000000000 0.250000000 0.500000000 F 0.000000000 0.750000000 0.500000000 F 0.500000000 0.000000000 0.250000000 F 0.500000000 0.000000000 0.750000000 K_POINTS automatic 6 6 6 1 1 1 Thank you in advance Valeria Martin DAEE-Bariloche Atomic Center-CNEA
