[Pw_forum] Sm2S3 calculations

[Darshana Wickramaratne]

Hi Hrach,

Here is a response to a similar error that was posted to the forum
http://www.democritos.it/pipermail/pw_forum/2008-July/009526.html

If you are restarting a previous relaxation step, the error might be due to
a difference in settings compared to your previous simulation.

Hope this helps.

Best,

Darshana Wickramaratne
Dept. of Electrical Engineering
UC Riverside

On Tue, Nov 20, 2012 at 12:13 PM, Hrachya Kyureghian <hrachk at gmail.com>wrote:

> Dear all,
>
> I am trying to run pw.x on Sm2S3. I am getting the error message:
>
>
>      from read_rho_xml : error #         1
>      dimensions do not match
>
>  at the end of my output file.
>
> What could it be?
>
> Here are some parts of my input file that I thought might be relevant:
>
> ibrav = 8,
> celldm(1)=7.5513, celldm(2)=1.8614, celldm(3)=3.879,
> ...............................................
> &cell
>     cell_dofree = 'xyz'
>  /
> ATOMIC_SPECIES
>  Sm  150.36  Sm.pbe-mt_fhi.UPF
>   S  32.06   S.pbe-van_bm.UPF
> ATOMIC_POSITIONS (crystal)
> S 0.25 0.8751 0.9324
> S 0.75 0.1249 0.0676
> S 0.25 0.3751 0.5676
> S 0.75 0.6249 0.4324
> S 0.25 0.6474 0.7186
> S 0.75 0.3526 0.2814
> S 0.25 0.1474 0.7814
> S 0.75 0.8526 0.2186
> S 0.75 0.9904 0.6087
> S 0.25 0.0096 0.3913
> S 0.75 0.4904 0.8913
> S 0.25 0.5096 0.1087
> Sm 0.25 0.6432 0.2954
> Sm 0.75 0.3568 0.7046
> Sm 0.25 0.1432 0.2046
> Sm 0.75 0.8568 0.7954
> Sm 0.25 0.2652 0.9566
> Sm 0.75 0.7348 0.0434
> Sm 0.25 0.7652 0.5434
> Sm 0.75 0.2348 0.4566
> K_POINTS (automatic)
>  12 6 3 0 0 0
>
>
> Please let me know if you'd like to see any other part of my input file.
> Thanks a lot.
>
> Hrach.
> Electrical Engineering,
> University of Nebraska - Lincoln
>
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