Hi everybody, I have created a input file for pw.x (posted below) &control calculation = 'scf', restart_mode='from_scratch', pseudo_dir = '/home/material/Desktop/espresso-5.1/pseudo/', outdir='/home/material/Desktop/espresso-5.1/', prefix = 'he', verbosity = 'high' / &system ibrav = 2, celldm(1) = 8.0162, nat = 14, ntyp = 1, ecutwfc = 153, / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES He 3 He.blyp-hgh.UPF ATOMIC_POSITIONSHe 0.000000 0.000000 0.000000He 0.000000 0.000000 4.242000He 0.000000 4.242000 0.000000He 0.000000 4.242000 4.242000He 4.242000 0.000000 0.000000He 4.242000 0.000000 4.242000He 4.242000 4.242000 0.000000He 4.242000 4.242000 4.242000He 0.000000 2.121000 2.121000He 4.242000 2.121000 2.121000He 2.121000 0.000000 2.121000He 2.121000 4.242000 2.121000He 2.121000 2.121000 0.000000He 2.121000 2.121000 4.242000 K_POINTS (automatic) 4 4 4 1 1 1
the problem is that the atomic representation in programs like VESTA and Avogadro is same but the representation in the xcrysden is completely different. Can any one help me out. Ghadiyali Mohammed Kader,University of Mumbai
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