Hello,
I am performing some calculations of material properties using BSE. However, when I attempt to run calculations for systems containing hydrogen, the process fails. Initially, the code reports that the muffin-tin radius is too large, leading to overlapping atoms, even though the radius is assigned automatically by the program(default).
When I manually specify the muffin-tin radii for each element, the calculation terminates with a “segmentation fault” error.
I would appreciate your guidance on how to resolve this issue.
Thank you.
Hi @sohaib,
Thanks for your question. By default, do you mean you use the default RMT specified in the species file? or via a parameter.
I can recommend set autormt attribute = true in the structure element. Furthermore, it might be useful to scale the Muffin-tin radii computed by code using the attribute: autormtscaling. You can try out scaling it down from the default value of 0.95.
The segmentation fault could stem from numerical instabilities due to really small MT sizes, which in principle should be resolved by using these aforementioned parameters.
Cheers,
Kshitij
Dear Kshitij,
Thank you for your reply. By “default,” I’m referring to the RMT defined in the species file. I enabled autormt="true" and experimented with autormtscaling=0.95, reducing it(step by step) even down to 0.10, and also tried removing autormtscaling entirely, but I still encounter the same error.
Thanks for trying that out. Can you please paste your input file and the error in this thread.
Cheers,
Kshitij
Here, I am attaching the input file and also writing the error message: forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libc.so.6 00007FD2C1057050 Unknown Unknown Unknown
exciting_mpismp 0000000000BF7474 Unknown Unknown Unknown
exciting_mpismp 0000000000BF6AB6 Unknown Unknown Unknown
exciting_mpismp 0000000000572952 Unknown Unknown Unknown
exciting_mpismp 0000000000C1869C Unknown Unknown Unknown
exciting_mpismp 000000000074CC4E Unknown Unknown Unknown
exciting_mpismp 0000000000462F49 Unknown Unknown Unknown
exciting_mpismp 000000000041C351 Unknown Unknown Unknown
exciting_mpismp 000000000041C1FD Unknown Unknown Unknown
libc.so.6 00007FD2C104224A Unknown Unknown Unknown
libc.so.6 00007FD2C1042305 __libc_start_main Unknown Unknown
exciting_mpismp 000000000041C111 Unknown Unknown Unknown
It was not allowing me to upload the input so I am attaching the link here: [input file](file:///home/sohaib/Desktop/6/input.xml)
Al(OH)3 - stable setup
<crystal scale="17.0">
<basevect> 1.0000000000 0.0000000000 0.0000000000</basevect>
<basevect> 0.0000000000 0.5842692841 0.0000000000</basevect>
<basevect> -0.9607148643 0.0000000000 1.1071825848</basevect>
</crystal>
<species speciesfile="Al.xml" >
<atom coord="0.337182 0.524747 0.502240"/>
<atom coord="0.662818 0.024747 0.997760"/>
<atom coord="0.662818 0.475253 0.497760"/>
<atom coord="0.337182 0.975253 0.002240"/>
<atom coord="0.169459 0.033125 0.501834"/>
<atom coord="0.830541 0.533125 0.998166"/>
<atom coord="0.830541 0.966875 0.498166"/>
<atom coord="0.169459 0.466875 0.001834"/>
</species>
<species speciesfile="O.xml">
<atom coord="0.407899 0.280479 0.106336"/>
<atom coord="0.592101 0.780479 0.393664"/>
<atom coord="0.592101 0.719521 0.893664"/>
<atom coord="0.407899 0.219521 0.606336"/>
<atom coord="0.930833 0.855052 0.104261"/>
<atom coord="0.069167 0.355052 0.395739"/>
<atom coord="0.069167 0.144948 0.895739"/>
<atom coord="0.930833 0.644948 0.604261"/>
<atom coord="0.909032 0.866326 0.392549"/>
<atom coord="0.090968 0.366326 0.107451"/>
<atom coord="0.609135 0.632975 0.605250"/>
<atom coord="0.390865 0.132975 0.894750"/>
<atom coord="0.390865 0.367025 0.394750"/>
<atom coord="0.609135 0.867025 0.105250"/>
<atom coord="0.778020 0.153116 0.604221"/>
<atom coord="0.221980 0.653116 0.895779"/>
<atom coord="0.221980 0.846884 0.395779"/>
<atom coord="0.778020 0.346884 0.104221"/>
<atom coord="0.295334 0.720372 0.612813"/>
<atom coord="0.704666 0.220372 0.887187"/>
<atom coord="0.704666 0.279628 0.387187"/>
<atom coord="0.295334 0.779628 0.112813"/>
<atom coord="0.090968 0.133674 0.607451"/>
<atom coord="0.909032 0.633674 0.892549"/>
</species>
<species speciesfile="H.xml">
<atom coord="0.017937 0.660354 0.706000"/>
<atom coord="0.982063 0.160354 0.794000"/>
<atom coord="0.982063 0.339646 0.294000"/>
<atom coord="0.017937 0.839646 0.206000"/>
<atom coord="0.503229 0.224061 0.708428"/>
<atom coord="0.496771 0.724061 0.791572"/>
<atom coord="0.496771 0.775939 0.291572"/>
<atom coord="0.503229 0.275939 0.208428"/>
<atom coord="0.935234 0.681290 0.388357"/>
<atom coord="0.064766 0.181290 0.111643"/>
<atom coord="0.708466 0.613402 0.706645"/>
<atom coord="0.291534 0.113402 0.793355"/>
<atom coord="0.291534 0.386598 0.293355"/>
<atom coord="0.708466 0.886598 0.206645"/>
<atom coord="0.679529 0.055456 0.602137"/>
<atom coord="0.320471 0.555456 0.897863"/>
<atom coord="0.320471 0.944544 0.397863"/>
<atom coord="0.679529 0.444544 0.102137"/>
<atom coord="0.205872 0.641054 0.624429"/>
<atom coord="0.794128 0.141054 0.875571"/>
<atom coord="0.794128 0.358946 0.375571"/>
<atom coord="0.205872 0.858946 0.124429"/>
<atom coord="0.064766 0.318710 0.611643"/>
<atom coord="0.935234 0.818710 0.888357"/>
</species>
Hi,
I reduced gmaxvr to 4, as suggested in the input references for hydrogen-containing materials. After doing so, the segmentation fault was resolved; however, I now obtain the following error:
Error(Get_gkmax): 2*gkmax > gmaxvr 203.4883721 12.00000000
I also varied autormtscaling from 1.0 down to 0.1. Interestingly, the left-hand side of the error increases as I decrease the scaling factor. For example, with autormtscaling = 1.0, it is around 20.3, while at 0.1 it reaches the value shown above.