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

[Paolo Giannozzi]

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
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