[Wien] cubic &tetragonal elastic-reg

[morteza jamal]

Dear M. Sundareswari ,
1)
I don't know howmuch this difference is for different ver. of WIEN2k.
I think this difference can be for different version of mixer program.
You can improve it if increase the value of energy convergency (-ec 0.00001 or -ec 0.000001).

2)
what is your "COMMAND RUN" command for c11-c12 and c66?
what is your error?
the order of job is not mandatory.
you must run T_calljob_lapw in main case directory but, i recommend to run "TETRA.job" file by hand
because you will able to see errors.

With best,
Morteza
--------------------------------------------
On Thu, 7/10/14, Murugan Sundareswari <sundare65wien at gmail.com> wrote:

 Subject: cubic &tetragonal elastic-reg
 To: wien at zeus.theochem.tuwien.ac.at
 Date: Thursday, July 10, 2014, 10:40 AM
 
 Dear
 Professor,please clarify the following;(1)
 Cubic elast calulation-regWe 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 doubtsThanks
  With regardsDr.M.Sundareswari