[QE-users] error while calculating InAs phonon dispersion with QE 6.5

[Paolo Giannozzi]

If you look at the value of \epsilon you will notice a very large value
(likely a consequence of the smallness of the gap of InAs). In the force
constant file, this appears as ****

Paolo

On Mon, Oct 12, 2020 at 3:53 PM Sheikh Ziauddin Ahmed <sza9wz at virginia.edu>
wrote:

> Hello
>
> I have been trying to calculate the InAs phonon dispersion using version
> 6.5 but I am getting the following error while running matdyn.x:
>
> forrtl: severe (59): list-directed I/O syntax error, unit 1, file
> /scratch/07250/sza9wz/III_V/InAs/phon2/InAs-6.fc
> Image              PC                Routine            Line        Source
> matdyn.x           0000000004AE4253  Unknown               Unknown  Unknown
> matdyn.x           0000000004B21DDC  Unknown               Unknown  Unknown
> matdyn.x           0000000004B1FFC6  Unknown               Unknown  Unknown
> matdyn.x           000000000043206F  Unknown               Unknown  Unknown
> matdyn.x           000000000041209B  Unknown               Unknown  Unknown
> matdyn.x           000000000040733E  Unknown               Unknown  Unknown
> libc-2.17.so       00002B85A8CE43D5  __libc_start_main     Unknown
>  Unknown
> matdyn.x           0000000000407229  Unknown               Unknown  Unknown
> Error reading file header
> forrtl: severe (59): list-directed I/O syntax error, unit 1, file
> /scratch/07250/sza9wz/III_V/InAs/phon2/InAs-6.fc
> Image              PC                Routine            Line        Source
> matdyn.x           0000000004AE4253  Unknown               Unknown  Unknown
> matdyn.x           0000000004B21DDC  Unknown               Unknown  Unknown
> matdyn.x           0000000004B1FFC6  Unknown               Unknown  Unknown
> matdyn.x           000000000043206F  Unknown               Unknown  Unknown
> matdyn.x           000000000041209B  Unknown               Unknown  Unknown
> matdyn.x           000000000040733E  Unknown               Unknown  Unknown
> libc-2.17.so       00002B3D0A84E3D5  __libc_start_main     Unknown
>  Unknown
> matdyn.x           0000000000407229  Unknown               Unknown  Unknown
>
>
> I am using the same input files for other materials and those are working
> just fine. I am not sure what is causing the error for InAs.
>
> I am attaching the input files as well.
>
> Regards,
> Sheikh
>
> --
> *Sheikh Ziauddin Ahmed *
> PhD Candidate
> Charles L. Brown Department of Electrical and Computer Engineering
> University of Virginia
> Email:sza9wz*@virginia.edu* <sza9wz at virginia.edu>
> LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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