[Thermo_pw-forum] Error in using what='mur_lc_t'

[Andrea Dal Corso]

Usually this problem indicates some error in the free energy and it is
not easy to solve.
First of all check if there are negative frequencies for some
geometries.
If this is the case you must remove them. It can be a problem of
convergence (cut-off, k-points or simply an unstable solid). The other
possibility is to restrict the range of variation of the crystal
parameters so as to remain inside the stability region. 
If this is not the case, you can check at which temperature it occurs,
if the temperature is close to the melting temperature you have to
reduce the range of temperatures.
The final possibility is to change the algorithm that fits the free
energy, using lsolve=3 or lsolve=1. You can also reduce the degree of
the polynomial used to interpolate the free energy. 

HTH,

Andrea


On Wed, 2020-09-30 at 07:52 +0530, Pooja Vyas wrote:
> Dear users,
> I tried running thermo_pw example23. I successfully completed step1
> using
> what='elastic_constants_t'. But when I try second step, using
> what='mur_lc_t', I face the following error,
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #         2
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #         6
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #        10
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #         8
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #        19
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
>      task #         7
>      from linsolvms : error #         3
>      error in solving
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%
> 
> Can I know what is this error due to and how can it be solved?
> Thanks and regards.
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it