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DFTB+ 21.2 with xTB Error: Diagonalization fails in dsyevr

11

``` Starting initialization... -------------------------------------------------------------------------------- OpenMP threads: 2 Chosen random seed: 585458 Mode: LBFGS relaxation Self consistent charges: Yes SCC-tolerance: 0.100000E-04 Max. scc iterations: 500 Shell resolved Hubbard: Yes Spin polarisation:...

DFTB+21.2 with xTB

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I ran the geometry optimization of adsorption of an organic molecule on the iron surface using DFTB + 21.2, but encountered a problem. ``` -> Unexpected end of data Path:...

The C=S bond always break when I use ase-xtb with gfn1 method to optimize the system of the adsorption of organic molecule dimersed in waters on iron surface , But...

How could I use GBSA implicit solvent model when I integrate xtb program with the ase calculator by xtb-python?

How to get a wavefunction file by using xTB with DFTB+

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I know that I can get the molden.input file via command line --molden when using xTB alone . But one question is how can I get it when using xTB...