PTM Utility
Posted: Wed Feb 18, 2015 9:35 pm
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/vie ... p?f=4&t=33 )but I would like to add a few more things to it.
So this is the Dolg pseudo potential for Sulphur, taken from their online library:
So this is how I converted it into CASINO ptm readable format:
And then, from there I basically typed "ptm 2 no no yes 1" to get CASINO tabulated format. In this process, Z/r is also subtracted from d (local) component. Originally, gaussian format for potential components is s - d and p -d, d (in the ptm readable file) so in order to make it s, p, d (suitable for CASINO tabulated format) I need to sum 1st and 3rd components, and also 2nd and 3rd components. Up to here, what I try to do is exactly the same as Case 1 step 3 written in README_causa file in /utils/ptm destination. However, from this point on, I was not able to sum the components as it was suggested by that document, using ptm utility. The document says that there should be a modified version of ptm utility, but ptm utility in current version of CASINO probably does not seem to include this capability. So, I tried to sum those components by using simple array summation and then created the file myself. Then I multiplied each component by r using again ptm utility. However, the VMC result I get here is around -5.335782981 Ha, but I think it should be around -10 Ha (which is the HF result). I uploaded the relevant output file to this post.
In addition to this the PP file converted from the gaussian format labels each PP component as "r*s pseudopotential in Ry", "r*p pseudopotential in Ry" and so on. However, the same labels in the CASINO PP library are "r*potential (L=0) in Ry" ,"r*potential (L=1) in Ry" and so on. I believe they should mean the same thing if there is nothing else inside the code, but when I try to run the job with the first type of labels, I get PP read error. When I change them to L=n format, then job starts without a problem. '
Therefore, I have two questions regarding two things I mentioned above:
1. Is there another ptm utility that I might have been missing which performs PP component summation and am I correct to perform simple array summation to get spd components separately?
2. Is there any difference between the expressions "r*s pseudopotential in Ry" and "r*potential (L=0) in Ry" that gives error in reading the input pp files, or is it just the convention?
I hope all this is clear enough, please let me know if there is anything that needs to be clarified, I would be happy to provide more information.
Thanks a lot,
Kayahan
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/vie ... p?f=4&t=33 )but I would like to add a few more things to it.
So this is the Dolg pseudo potential for Sulphur, taken from their online library:
Code: Select all
S 0
QMC 2 10
COMMENT LINE
3
1 2.42178462 6.00000000
3 6.74148698 14.53070769
2 3.06094751 -17.52965289
COMMENT LINE
1
2 2.94272173 25.99260928
COMMENT LINE
1
2 2.84566981 18.93356489
Code: Select all
S Dolg-pseudopotential ! Title
16.0 6.0 ! Atomic number, effective nuclear charge
3 ! # of components
1 1 3 ! # of gaussians
s-d ! label
25.99260928 2 2.94272173
p-d
18.93356489 2 2.84566981
d
6.00000000 1 2.42178462
14.53070769 3 6.74148698
-17.52965289 2 3.06094751
Therefore, I have two questions regarding two things I mentioned above:
1. Is there another ptm utility that I might have been missing which performs PP component summation and am I correct to perform simple array summation to get spd components separately?
2. Is there any difference between the expressions "r*s pseudopotential in Ry" and "r*potential (L=0) in Ry" that gives error in reading the input pp files, or is it just the convention?
I hope all this is clear enough, please let me know if there is anything that needs to be clarified, I would be happy to provide more information.
Thanks a lot,
Kayahan