[Wien] 'LOPW' - Plane waves exhausted

[solved] 'LOPW' - Plane waves exhausted Many thanks for the help! It seems I was able to solve the problem by removing the LOs AND setting the d-levels to LAPW for all atoms: -- WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX;

[Wien] Fixed Spin Moment Calculations (Heavy Elements)

elements) for heavy elements at various volume changes for a fixed spin moment. Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120503/4e28e855/attachment.htm

[Wien] version prior to wien2k

Dear users. I am needing to get a version prior to wien2k. how can I get -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120503/5822cc18/attachment.htm

[Wien] 'LOPW' - Plane waves exhausted

This is not quite a solution, it instead verifies that there are perhaps no other errors in your files. I downloaded your file this morning and tested it myself, and I do not reproduce the problem. I have an idea what the issue is, but I am not certain so some questions: a) What is the value of

[Wien] 'LOPW' - Plane waves exhausted

N.B., to see what value it is using do grep -e :RKM *.scf On Thu, May 3, 2012 at 8:37 AM, Laurence Marks l-marks at northwestern.edu wrote: This is not quite a solution, it instead verifies that there are perhaps no other errors in your files. I downloaded your file this morning and tested

[Wien] 'LOPW' - Plane waves exhausted

I used your struct file, init -b -numk 200 run -p -i 3 and I do NOT have any problems. I can see that some check is active for k-point nr.10, but finally, by automatically relaxing the orthogonality constrains, it runs without problems. Are you sure you applied the fixes supplied in the

[Wien] 'LOPW' - Plane waves exhausted

Many thanks for your reply - the problem was that I did not successfully update the lapw1 files in wienroot after compiling the 'new' lopw.f file in SRC_lapw1/ using 'make all' (see my earlier email to the mailing list) Sorry for the inconvenience! 2012/5/3 Peter Blaha pblaha at

[Wien] warning in the first iteration

Dear Sir/Madam, I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo for valence electrons. I got a warning message at the first iteration. As I understand it, I need to change energy parameters in the case.in1 so as to avoid ghost band. However, the error message only appears in