Thank you Pietro, this has been very helpful On Sat, Jul 11, 2020 at 12:06 PM Pietro Delugas <[email protected]> wrote: > > Dear Stephen Zhang > > crystal_b for positions is meaningless, it is used only for specifying > K-POINTS paths in band structure calculations, that's why the program > gets confused and uses Bohrs. > > Please have a look to the documentation here > > https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1064 > > for the possible modes to write atomic positions in the input > > best wishes > > Pietro > > > > On 11/07/20 20:42, Stephen Zhang wrote: > > 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 > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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