[Wien] could not reproduced Elastic properties for CsCl

[fatima DFT]

Dear Sir

I tried to reproduce results for elastic properties of CsCl with
Wien2k_16.1 as mentioned in original paper  of Prof. R. Golesorkhtarbar et
al. 2013
As mentioned in the paper the authors suggested to use RMT=2.0. k-mesh= 15
x 15 x 15, RKmax=9 with PBESol.
They suggested an optimal value of Langragian deformation between
[0.05-0.08] (for higher order any value of neta is possible).


1. The original structure is: CsCl.struct_orig
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig>
optimised with run_lapw -ec 0.00001   -p -cc 0.0001  -red 5%. kmesh 15 15
15. Forces are not present in struct file so I left -fc switch.

2. The well optimised structure is: CsCl.struct
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.struct_orig>

3. The entire optimised directory: CsCl.tar.gz
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl.tar.gz>

I tested two  case with the optimised struct mentioned in link 2 to
calculate the elastic properties:

A. RMT=2.5, k-mesh= 15 x 15 x 15, RKmax=9 with PBESo, -ec 0.0001 eta=0.05,
deformation =7 with energy approach.

I got the result: ElaStic_2nd.out
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.out>
with
strain and order ElaStic_2nd.in
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/ElaStic_2nd.in>.
these obtained results are very far from the results reported in paper:
Second last colum of Table10.

The entire directory is: CsCl_elast.tar.gz
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/CsCl_elast.tar.gz>

B. For second approach I used RMT=2.0 at suggested in the paper and
eta=0.08, deformation =7 with  -ec 0.00001 -cc 0.0001
The summery of results are here: Energy-vs-Strain.tar.gz
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/Energy-vs-Strain.tar.gz>
with
input and output parameters.

In this case results are somewhat improved but still far from the reported
data.


Could you please help me why I am not getting results in the vicinity?
It would be much helpful if Prof. Peter pass the information to the
developers of Elastic code.

Let me know if I can provide any additional information.

Warm regards

Fatima
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