Thank you. I will try those out. On Wed, Oct 14, 2020 at 2:04 AM Paolo Giannozzi <p.gianno...@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 <sza...@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.gianno...@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 < >>> sza...@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* <sza...@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@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@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* <sza...@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@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@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* <sza...@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users