[Wien] atoms lose and dstart failed in a large unit cell

[Dong Su]

Dear Peter:

Thank you very much for you suggestions. 

I have got some successful results on different smaller unit cells. 
Recently, I come to do some big unit cells using parallel mode based on a super computer. The current version of wien2k is WIEN2k_7.3 downloaded in last October. Do you think it is too old to do calculation for a large unit cell? the newest V08-1 will will work on this big unit cell? Do you know what is the biggest case working in wien2k so far?

I am sorry that I have to use this big unit cell(the unit cell is the relaxed structure from VASP.) to make the physical problem meaningful. 


Thank you very much!!

Regards,

Dong
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

a) I suggest you "learn" to master WIEN2k on smaller problems first.

b) Using WIEN2k_7.3 for such big systems is like competing in a
Formula-1 race with an old VW-beetle.
Most likely for 223 atoms the old version i) will not (or very slowly)
converge the scf-cycle ii) does not have iterative diagonalization, thus
is 5 times slower; iii) does not have a good MPI-parallel version, thus
you will run out of memory .....
Without these improvements I doubt that you will be successful.

c) Your dstart problem comes because you do not have a correct case.inst
file when running lstart, thus you are missing some atomic densities.

instgen_lapw
x lstart
x dstart (-c)


Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu