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Dear Mike,

thank you very much. We will try it next week.

Regards Eike

Thanks for the information, we will continue without it.

Hi Mike, I applied the changes you described in the code and compiled CASINO again. Now another error appears: ERROR : READGW Gaussian f and g functions not yet implemented in CASINO for periodic systems. CASINO internal traceback: Problem detected at SETUP Called from MAIN Is this by any chance eas...

Hi Mike, thanks for the quick answer! Just for the record the given codeline appears in AAV.f90. While 'greping' through the file another question arises from line 117: if(trim(code)=='CRYSTAL2003')bohr_to_angstrom=0.529177249d0 The variable bohr_to_angstrom is set to the value 0.529177249d0, albeit...

Dear community, when performing a VMC-HF calculation using a HF wavefunction generated with CRYSTAL09 (TiO2 bulk, basis set contains one f shell), I get the following error message: ERROR : READGW Invalid shell type specified in basis (s,sp,p,d only in CRYSTAL9X CASINO internal traceback: Problem de...

Thank you very much - this works quite well for the pseudopotentials out of the CASINO library. What is the origin of the extra r-factor (in the literature I only find PP expansions of the form V_pp = V_loc + Sum_l V_l P_l)? We are actually trying to convert the cologne ab initio pseudopotentials fr...

Dear community, we are currently trying to convert a pseudopotential/ECP from its gaussian representation to the CASINO x_pp.data format, using the ptm utility. E.g. using the Ti Small Core DF AREP from the CASINO pseudopotential library in Gaussian98 format, we created the following input for ptm: ...