hi I am running the Si example given in PWgui-6.1. When I give space group 227 and atomic position 0 0 0 then Xcrysden is showing Simple FCC structure of Si while withoutspace group number the original file is showing diamond structure in xcrysden. Also the calculated energy is different. I am giving here the input file for crystal_sg. Kindly suggest the corrections to reproduce the results i Silicon &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/cygdrive/d/ESPRESSO-6.1/qe-6.1/PWgui-6.1/TMP/' , pseudo_dir = '/cygdrive/d/AA_QE_Si/pseudo Si/' , prefix = 'silicon' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 2, celldm(1) = 10.20, nat = 1, ntyp = 1, ecutwfc = 18.0 , ecutrho = 72.0 , space_group = 227 , origin_choice = 2 , / &ELECTRONS conv_thr = 1.0d-8 , mixing_mode = 'plain' , mixing_beta = 0.7 , / ATOMIC_SPECIES Si 28.08600 Si.pbe-rrkj.UPF ATOMIC_POSITIONS crystal_sg Si 0.000000000 0.000000000 0.000000000 0 0 0 K_POINTS 10 0.125000000 0.125000000 0.125000000 1.000000000 0.125000000 0.125000000 0.375000000 3.000000000 0.125000000 0.125000000 0.625000000 3.000000000 0.125000000 0.125000000 0.875000000 3.000000000 0.125000000 0.375000000 0.375000000 3.000000000 0.125000000 0.375000000 0.625000000 6.000000000 0.125000000 0.375000000 0.875000000 6.000000000 0.125000000 0.625000000 0.625000000 3.000000000 0.375000000 0.375000000 0.375000000 1.000000000 0.375000000 0.375000000 0.625000000 3.000000000 --
thanks and regards
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