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

[Sheikh Ziauddin Ahmed]

Thank you for the feedback, Paolo. Can you suggest any way of fixing this?

On Tue, Oct 13, 2020 at 3:10 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
*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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