[Wien] Error in dstart when calculating a 64-nonequivalent-atom unit cell

[wien2k]

Dear Wien users and Prof. Blaha,

I am trying to calculate a unit cell containing 64 atoms with each nonequivalent. But something goes wrong in dstart. 

The output file case.clmsum is null, and case.outputd seems to be cut abruptly at the end of the file. There should be 64 lines of Kappes (such as “Kappe: a,b,eps:     3.22772   2.69089   0.01330”), but only 44 lines with the last line “Kappe: a,b,eps:     3.22772   2.69089   0.” in this case. And the “tail charge” in every atom does not appear as well as the “test of charge neutrality” at the bottom of a proper outputd file. 

In addition, there’re no error messages found in error files. It seems that the process of init goes smoothly. The number of plane waves is 78 997, much smaller than the upper limit 999 999 ( rmt(min)*kmax = 5.0, MAX L IN WF 12, gmax = 10., and the other parameters are the default.). 

I notice that the LMMAX is 49, much larger than MAX L IN WF (expected to be 8-12) in case.in1c.

I have revised the parameter NCOM in param.inc under the directory SRC_dstart, changing its default value of 121 to a large one, e.g. 200. But the result is even worse! Only several lines of messages are written into case.outputd, and the message “Error in DSTART” appears.

I have another try to reduce the value of R-MT*K-MAX, but the result is discouraging. The problem remains.

Any suggestion will be appreciated. 


G.L. Li

PhD Candidate
Department of Physics
Nanjing University
Nanjing, 210093, P. R. China
Tel: 086-25-83686301
E-mail: wien2k at 163.com


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