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

[Peter Blaha]

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 schrieb:
> Dear Wien2k Users:
> 
> I am calculating a big unit cell Sr-Bi-Ta-O ,including 223 atoms with space group P1, with wien2k V07.3 on Unix. 
> 
> There are two problems during the calculation:
> 1  when setting "automatically RMT" in StructGenTM, the coordinates of the last 38 atoms lost. Only x=0,y=0,z=0 are left. The first 185 atoms did not change. 
> 
> 2 So, I set RMTs for each atoms manually.(I got the RMT from orinally SBT structure and no errors during "nn") then I got a problem in "dstart".
> An error message in doing "dsart" as follows: 
> 
> 
> forrtl: severe (24): end-of-file during read, unit 81, file /panfs/hpc/home/dongsu/SBT3/SBT3.rsp
> Image              PC                Routine            Line        Source             
> dstart             000000000047518E  Unknown               Unknown  Unknown
> dstart             0000000000473672  Unknown               Unknown  Unknown
> dstart             000000000044CD5C  Unknown               Unknown  Unknown
> dstart             0000000000426406  Unknown               Unknown  Unknown
> dstart             0000000000426067  Unknown               Unknown  Unknown
> dstart             000000000043365A  Unknown               Unknown  Unknown
> dstart             000000000040DA37  Unknown               Unknown  Unknown
> dstart             000000000040CB67  Unknown               Unknown  Unknown
> dstart             0000000000402F6A  Unknown               Unknown  Unknown
> libc.so.6          0000003E8401C3FB  Unknown               Unknown  Unknown
> dstart             0000000000402EAA  Unknown               Unknown  Unknown
> 0.036u 0.016s 0:00.07 57.1%	0+0k 0+0io 0pf+0w
> error: command   /home/dongsu/wien2k/dstart dstart.def   failed
> 
> Does the second problem related with the first one? I noticed there were same problems reported as same as the the second one here, but I do not find any answers. I think the situations suggested by Prof. Marks((wrong spacegroup, symmetry, overlapping RMT's)is not the reason for my case. 
> 
> 
> Any suggestion are welcome!
> 
> Thanks in advance
> 
> 
> 
> 
> 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
> 
> 
> 
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