[Wien] cubic &tetragonal elastic-reg

Murugan Sundareswari sundare65wien at gmail.com
Thu Jul 10 06:10:53 UTC 2014


Dear Professor,
please clarify the following;
(1) *Cubic elast calulation-reg*
We are getting different c11,c12,c44 values with respect to different wien
versions viz wien 9.2 wien10.1 and wien13.1 (for same input parameters for
the compound Rh3V)
How to go with it? kindly give me your ideas where the problem might be?
(2)* Tetragonal elast calculation-reg*
 (i)We have checked for PtSi, as given in user guide.
 we are getting the  same results  for  c11+c12,c33,c44 and czz but for
C11-C12 and C66 we are unable to get the same  results  and also we are
getting error.
In C11-C12, we have given 5 no. of changes are -2,-1 0 1 and 2. But the scf
cycle is not running for -1 and +1 cases. Whether the order of jobs while
running is mandatory?
We have followed the order from user guide like c11+c12, c33, czz, c11-c12
, c44 and c66 ....
(ii) To run all the jobs at a time, in which directory we have to give
T_calljob_lapw command, either in main case directory or elast-constant
directory

kindly clarify our doubts
Thanks
 With regards
Dr.M.Sundareswari
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