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Ok, thanks for the clarification. Do you know how long the line can be before it breaks? My system is not well ordered, so just want to make sure that the "1-3" notation is not still too long.
Is there another downside beyond speed to using "a 1 \n a 2 \n a 3 \n"? Will the results somehow be affected?
Thanks again for all your help, I greatly appreciate you taking the time to answer all my questions.
Dear Tian,
thanks for your quick reply and sorry for the delay...
Yes, I can also reproduce the expected behavior for small systems that you mention. Your test also works fine for me.
In my problematic case, the number of atoms in one line is approx. 90. For such a long list, the results of the two input variants differ. I am also using the latest version. So if you try with a large system and enter many atoms in one line, I expect that you can see the same problem. I was not able to check, but I expect it to be due to some Fortran variable limitation (perhaps the string that is read is limited in size?!).
Thanks for your help!
Best regards,
Patrick
Dear Tian Lu,
many thanks for your great Software, which helps me with a lot of tasks.
I have a question regarding the input limitations when defining PDOS fragments:
It seems to me that there is an unmentioned limit on the number of atoms I can add to a fragment at once. If I add a list of approximately 90 atoms at once using the "a 1, 2, 3,...." notation, I get a different number of basis functions added to the fragment than if I add each atom individulally, i.e. "a 1 \n a 2 \n a 3 \n...". I tried checking the source for the relevant part, but could not find it myself.
It took me quite a while to figure this out, as there is no error printed and the only way to catch it is to add the individual PDOS contributions or compare the total number of basis functions manually.
If this is indeed the case, perhaps you might consider putting a warning in the manual or include a safety-check in the input parser.
Please excuse me if I missed an already existing warning or if this was already discussed on the forum, I tried to search thoroughly...
Thanks again for this great software!
Best,
Patrick
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