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dylan-jayatilaka / tonto

for Quantum Crystallography
dylan-jayatilaka.net/tonto
GNU General Public License v2.0
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tonto Running Error #28

Closed chichenyulong closed 5 years ago

chichenyulong commented 5 years ago

A crystal containing elements such as Sn and I has been tried to refine with Tonto code. DGDZVP basis set is adopted. X-ray wavefunction refinement can normally perform self-consistent field cycles, but Tonto returned an error after convergence. Hirshfeld atom-refinement has the same error. (nh3_rhf_DZP_HAR in tests can run successfully)

[root@localhost HAR]# tonto At line 3558 of file /home/tonto-master/build/archive.F90 (unit = 10, file = 'a.residual_density_map,cell.cube') Fortran runtime error: '' requires at least one associated data descriptor ((6e13.5,/)) ^

lomalaspina commented 5 years ago

He is having problems writting the cube file due to formating. Did you bild the Tonto executable on that machine?

chichenyulong commented 5 years ago

He is having problems writting the cube file due to formating. Did you bild the Tonto executable on that machine?

Thank you very much for your reply. I found it probably because of the newer version of tonto.