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Ok, let me answer to myself... I think decreasing the optimization level of the compilation can give healthy compilation, but I am not sure how that is going to affect overall performance of the code. Nevertheless, decreasing from "-O4 -qipa" to "-O3 -g" in the cetus arch file ma...

Dear CASINO users, I have been trying to compile CASINO on cetus.alcf.anl.gov with the arch file (bluegene-xlf-cobalt-parallel.cetus) provided in CASINO v2.13.569. However at the end of the compilation I get the following error, as you can see in the attached document. Nevertheless, I tried using th...

Thanks a lot Mike for the clear explanation. I needed the fort.8 files because crysgen09 wave function converter gives an error if it is not present in the directory. They are rather large actually. Rather than automated twist averaging, let us say I choose specific twists for twist averaging such a...

Besides, on a side note, I would like to ask if there is a way to use crysgen09 converter without fort.8 files? What fort.* files are strictly required for crysgen09 conversion?

Thanks,
Kayahan

Dear all, After generating GRED.dat and KRED.dat as explained in the manual for a 3D system, we need to supply the crysgen.dat file for conversion. Assuming that we want to calculate the primitive unit cell, then the crysgen.dat file should look like this: QMC 1 1 1 1 END However, the resulting gwfn...

Dear CASINO Users, I wanted to test some of the SG-15 PP, found in the PWSCF library (http://materialscloud.org). Converting the UPF format into CASINO works fine, and results the attached cl_pp.data file for Cl atom. However, SG-15 PP are designed in a way that local potential does not have to be t...

It is working, thanks for the advice!

Best,
Kayahan

Dear CASINO users, I have been trying to convert some of the Dolg pseudo potentials into CASINO tabulated format. I found out that this topic has been discussed elsewhere in the forum ( http://www.vallico.net/casino-forum/viewtopic.php?f=4&t=33 )but I would like to add a few more things to it. S...

Dear CASINO Users, I have been trying to accumulate expval_data in molecular systems, but I get hugepages error in one of the computers I use to run my jobs. Expval_data file I have is around 2gb size. When I use smaller expval_data file, I don't get this error. Some lines from the error is followin...

Dear CASINO Users, As I read from the manual, number of walkers for statistical dmc calculation should be around or more than 1000. However, if I want to use more walkers, say 20000 for example, I was able to get smaller variances by using less number of steps, like one-tenth steps. Although the var...