Try to follow the steps of 3 differents packages to calculate the elastic
properties in the following link and compare with the results in the blog.
https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html
Good Luck
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I took Rkmax9.5, k-points 2000 with optimised lattice parameters and now I
am in agreement with the tutorial results (provided with wien2k).
Thanks and regards
Fatima!
On Sun, Nov 12, 2017 at 3:04 AM, fatima DFT wrote:
> Hello ,
>
> Server is not allowing may to send the full text, may be tex
> 12 Nov 2017, 1:34 +04:00 fatima DFT :
>>These
> >> are my results after a very tight optimization process but still differ
> >> from the tutorial and I could not arrived in the vicinity for C11 and C12
> >>initialize with -red 5 rkmax 8 gmax 18 numk 4000 -vxc 5
> >> c44= 0.010365 a.u.
Hello ,
Server is not allowing may to send the full text, may be text is exceeding
the limit, So I am removing symmetry data from the file.
>
>
>> These are my results after a very tight optimization process but still
>> differ from the tutorial and I could not arrived in the vicinity for C11
If I accept new structure with 0% reduction in rmt for all three cases
(eos. tetra. rhomb), I am getting nn problem also the calculated pressure
is also not in agreement as given in the tutorial:
eos_
tetra_
rhomb_
***
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Dear Users,
I have two questions on elastic properties (for confirmation so that we do
not do any mistake):
I am running MgO-B1 case for elastic properties using optimized lattice
parameters (below is strut file).
When I do init_elast_lapw then it goes to three initialization process
(eos, rhob
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