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

[Sheikh Ziauddin Ahmed]

Thank you. I will try those out.

On Wed, Oct 14, 2020 at 2:04 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It's not easy because the DFT gap of InAs without spin-orbit  is very
> small to nonexistent. You may try to include spin-orbit interactions (it is
> important for InAs) or, if you do not need the correct LO-TO splitting and
> dielectric constant, treat the system as a metal, with a small broadening
> (will not compute \epsilon and Z*)
>
> Paolo
>
> On Tue, Oct 13, 2020 at 9:34 PM Sheikh Ziauddin Ahmed <sza9wz at virginia.edu>
> wrote:
>
>> 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
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> 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
>> _______________________________________________
>> 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
>
>
>
> --
> 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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