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