Re: [QE-users] error while calculating InAs phonon dispersion with QE 6.5
Thank you. I will try those out. On Wed, Oct 14, 2020 at 2:04 AM Paolo Giannozzi 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 > 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 >> 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 PCRoutineLine Source matdyn.x 04AE4253 Unknown Unknown Unknown matdyn.x 04B21DDC Unknown Unknown Unknown matdyn.x 04B1FFC6 Unknown Unknown Unknown matdyn.x 0043206F Unknown Unknown Unknown matdyn.x 0041209B Unknown Unknown Unknown matdyn.x 0040733E Unknown Unknown Unknown libc-2.17.so 2B85A8CE43D5 __libc_start_main Unknown Unknown matdyn.x 00407229 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 PCRoutineLine Source matdyn.x 04AE4253 Unknown Unknown Unknown matdyn.x 04B21DDC Unknown Unknown Unknown matdyn.x 04B1FFC6 Unknown Unknown Unknown matdyn.x 0043206F Unknown Unknown Unknown matdyn.x 0041209B Unknown Unknown Unknown matdyn.x 0040733E Unknown Unknown Unknown libc-2.17.so 2B3D0A84E3D5 __libc_start_main Unknown Unknown matdyn.x 00407229 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* 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* >> 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
Re: [QE-users] error while calculating InAs phonon dispersion with QE 6.5
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 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 > 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 PCRoutineLine >>> Source >>> matdyn.x 04AE4253 Unknown Unknown >>> Unknown >>> matdyn.x 04B21DDC Unknown Unknown >>> Unknown >>> matdyn.x 04B1FFC6 Unknown Unknown >>> Unknown >>> matdyn.x 0043206F Unknown Unknown >>> Unknown >>> matdyn.x 0041209B Unknown Unknown >>> Unknown >>> matdyn.x 0040733E Unknown Unknown >>> Unknown >>> libc-2.17.so 2B85A8CE43D5 __libc_start_main Unknown >>> Unknown >>> matdyn.x 00407229 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 PCRoutineLine >>> Source >>> matdyn.x 04AE4253 Unknown Unknown >>> Unknown >>> matdyn.x 04B21DDC Unknown Unknown >>> Unknown >>> matdyn.x 04B1FFC6 Unknown Unknown >>> Unknown >>> matdyn.x 0043206F Unknown Unknown >>> Unknown >>> matdyn.x 0041209B Unknown Unknown >>> Unknown >>> matdyn.x 0040733E Unknown Unknown >>> Unknown >>> libc-2.17.so 2B3D0A84E3D5 __libc_start_main Unknown >>> Unknown >>> matdyn.x 00407229 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* >>> 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* > 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
Re: [QE-users] error while calculating InAs phonon dispersion with QE 6.5
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 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 > 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 PCRoutineLineSource >> matdyn.x 04AE4253 Unknown Unknown >> Unknown >> matdyn.x 04B21DDC Unknown Unknown >> Unknown >> matdyn.x 04B1FFC6 Unknown Unknown >> Unknown >> matdyn.x 0043206F Unknown Unknown >> Unknown >> matdyn.x 0041209B Unknown Unknown >> Unknown >> matdyn.x 0040733E Unknown Unknown >> Unknown >> libc-2.17.so 2B85A8CE43D5 __libc_start_main Unknown >> Unknown >> matdyn.x 00407229 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 PCRoutineLineSource >> matdyn.x 04AE4253 Unknown Unknown >> Unknown >> matdyn.x 04B21DDC Unknown Unknown >> Unknown >> matdyn.x 04B1FFC6 Unknown Unknown >> Unknown >> matdyn.x 0043206F Unknown Unknown >> Unknown >> matdyn.x 0041209B Unknown Unknown >> Unknown >> matdyn.x 0040733E Unknown Unknown >> Unknown >> libc-2.17.so 2B3D0A84E3D5 __libc_start_main Unknown >> Unknown >> matdyn.x 00407229 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* >> 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* 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
Re: [QE-users] error while calculating InAs phonon dispersion with QE 6.5
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 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 PCRoutineLineSource > matdyn.x 04AE4253 Unknown Unknown Unknown > matdyn.x 04B21DDC Unknown Unknown Unknown > matdyn.x 04B1FFC6 Unknown Unknown Unknown > matdyn.x 0043206F Unknown Unknown Unknown > matdyn.x 0041209B Unknown Unknown Unknown > matdyn.x 0040733E Unknown Unknown Unknown > libc-2.17.so 2B85A8CE43D5 __libc_start_main Unknown > Unknown > matdyn.x 00407229 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 PCRoutineLineSource > matdyn.x 04AE4253 Unknown Unknown Unknown > matdyn.x 04B21DDC Unknown Unknown Unknown > matdyn.x 04B1FFC6 Unknown Unknown Unknown > matdyn.x 0043206F Unknown Unknown Unknown > matdyn.x 0041209B Unknown Unknown Unknown > matdyn.x 0040733E Unknown Unknown Unknown > libc-2.17.so 2B3D0A84E3D5 __libc_start_main Unknown > Unknown > matdyn.x 00407229 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* > 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
