Dear Dr. Jones,
I have recently received FEFF8 and have been doing some trial calculations and have come across a problem that has been deiscussed previously on this list...... that of the limit in the number of potentials that can be included in a calculation. I have tried changing the value of the paramaters and the memory alocated to the the charater variables as suggested but the code then fails at another point. Even with a compiled version of the code with nphx = 9 I get the following the error when running the simple sf6 example job: [gj224@byrhtnoth sf6]$ ../feff82_morepot.xFeff 8.20 Use NOHOLE to calculate without core hole. Only ihole greater than zero are allowed. RDINPHowever if I use the standard program the job runs fine - unfortunately the standard code is not sufficient for the systems I wish to study........
Your posted message is not very explicit: I have compiled feff8.20 with 9 potentials and it works fine. From your message I understand you want to calculate the spectrum without core hole (NOHOLE): is it truth? Furthermore it seems you have an error in the input file because RDINP is the part of the code where you only read the input file and it looks as if you have a negative potential index (not allowed). Check the syntax of your input file and send it to me: I will see if I reproduce your message running the 9 potentials version.
Regards M. Jaouen -- __________________________________________ Michel Jaouen Universite de Poitiers - UFR Sciences - SP2MI LMP UMR 6630-CNRS Boulevard Pierre et Marie Curie - Teleport 2 BP 30179 86962 Futuroscope - Chasseneuil Cedex France Tel : (33) 5 49 49 67 37 Fax : (33) 5 49 49 66 92 e-mail : Michel.Jaouen@univ-poitiers.fr __________________________________________