Hi Ghadiyali, If celldm(1) is specified then ATOMIC_POSITIONS must be given in units of alat (or celldm(1)). Moreover celldm(1) itself must be in bohr units (which you have specified correctly). But the atomic positions are incorrect. If you are looking for a fcc structure with one atom He basis then try the following input file.
&control prefix = 'he' calculation = 'scf', pseudo_dir ='./' outdir='./' prefix = 'he' verbosity ='high' / &system ibrav = 2, celldm(1) = 8.0162, nat = 1, ntyp = 1, ecutwfc = 150, / &electrons conv_thr = 1.0E-8 mixing_beta = 0.7 / ATOMIC_SPECIES He 3.00 He.blyp-hgh.UPF ATOMIC_POSITIONS (angstrom) He 0.000000 0.000000 0.000000 K_POINTS (automatic) 4 4 4 1 1 1 Regards, Surender IIT Bombay, India _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
