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
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