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

[Dong Su]

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