hdf5 error

[Marc Segovia]

Good Afternoon

Trying to do AFQMC, after conversion(pyscftoafqmc) , with H2O  I got an error

"Error hdf5 file in WavefunctionFactory"

But this problem doesnt appear with other molecules

As we dont have GPU real wfn are used

/home/qmcuser/apps/qmcpack/qmcpack/utils/afqmctools/bin/pyscf_to_afqmc.py  -i h2oafqmc.chk -r -o h2oafqmc.h5 -t 1e-5 -v -a

Any tip or recommendation is welcomed.

Thanking in advance your help

Best Regards

Marc

Universidad del Republica

Montevideo

Uruguay

[Marc Segovia]

Good Afternoon

I found the issue , a miswriting name in xml input file.

Best Regards

Marc

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