Replies : 5 Last Post : April 01, 2017 (Sat) 09:50:58
Posted on : April 01, 2017 (Sat) 09:30:48
Dear AkaiKKr users,
Can we change "natmmx" in the file "specx.f" without changing the other parameters such as ncmpmx, msizmx, … ?
[Re:05] Changing natmmx
Posted on : April 01, 2017 (Sat) 19:04:50
thank you for your remaks and answers
[Re:04] Changing natmmx
Posted on : April 01, 2017 (Sat) 17:37:01
by Hitoshi GOMI
After that, ask questions with information about "what you did" and "what happened".
Otherwise, we cannot understand what you want to know.
[Re:03] Changing natmmx
Posted on : April 01, 2017 (Sat) 12:42:26
this depends on the number of independent species (i.e. not equivalent by symmetry, different in atomic numbers, different spin orientations, etc.) of atoms in the unit cell. Also the maximum angular momentum to be consider for each atom. For example if you are calculating perovskite-type KMnF3 with the maximum angular momentum for the scattering t-matrix of 2 (namely, d-scattering), then natmmx=5, ncmpmx=3, msizmx=45, and mxlmx=3 would be enough.
[Re:02] Changing natmmx
Posted on : April 01, 2017 (Sat) 10:00:59
Dear KKR administrator,
Thank you very much for your answer.
My problem is that the number of atoms I want to use is 10 so I am forced to change natmmx. so can I only change this parameter without changing the others so that the calculation does not stop with An error of natom too large ?
Thank you in advance
[Re:01] Changing natmmx
Posted on : April 01, 2017 (Sat) 09:50:58
if ncmpmx, msizmx are big enough, it is not necessary to change these parameters. If not the case, you should check whether these values suitably correspond to the natmmx. You can easily check the ncmpmx, which is the maximum number of component atoms. Be careful about msizmx: msizmx should be larger than the sum of (lmax(i)+1)**2 (where i=1,,,natm). Here, lmax(i) is l+1 of atom i, where l is the maximum angular momentum of scattering t-matrix. For example, if up to d-scattering (l=2) be taken into account, lmxtyp(i)=3. The program will automatically stop if this condition is not satisfied.
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