Hi Everyone, I am currently running relaxation computations with quantum Espresso, and I am unsure what the units are for the {crystal_b} configuration when determining the positions of the atoms, below is my input. I am assuming that celldm(1) is in angstrom, however on xcrysden, it says that these units are in Bohr. Can anyone provide some clarification on this? Thanks
&control calculation = 'vc-relax' prefix = 'CoSnS' outdir = './outdir' pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos' etot_conv_thr = 1e-5 forc_conv_thr = 1e-4 / &system ibrav=5, celldm(1) =5.381186316302011, celldm(4) = 0.4980629252775897, nat=7, ntyp=3, ecutwfc=70 occupations='smearing',smearing='gaussian',degauss=0.01 / &electrons conv_thr=1e-8 / &ions / &cell cell_dofree='ibrav' / ATOMIC_SPECIES Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF Sn 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF S 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal_b} Co 0.5000 0.0000 0.0000 Co 0.0000 0.5000 0.0000 Co 0.0000 0.0000 0.5000 Sn 0.5000 0.5000 0.5000 Sn 0.0000 0.0000 0.0000 S 0.7195 0.7195 0.7195 S 0.2805 0.2805 0.2805 K_POINTS (automatic) 4 4 4 0 0 0 -- University of California, Berkeley Department of Letter and Sciences _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users