[QE-users] wrong total_weight error
Dear all I want to calculate the phonon dispersion for MoSiN structure. The steps scf, ph, and q2r have completed successfully. During matdyan step I faced the following error ... Error in routine frc_blk (1): wrong total_weight ** Attached herewith all the inputs (scf.in, ph.in, q2r.in, and matdyan.in) of the MoSiN structure. *Best regards* *Mohammed A. Abdelati* *Assistant Lecturer* Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home+201152605076 E-mailma198...@yahoo.com ph.in Description: Binary data matdyn.in Description: Binary data scf.in Description: Binary data q2r.in Description: Binary data ___ 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] wrong total_weight error
Dear Professor Lorenzo Attached are all of the inputs (scf.in, ph.in, q2r.in, and matdyan.in) that provide all of the specifics about the MoSiN structure. Best regards *Mohammed A. Abdelati* *Assistant Lecturer* Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home+201152605076 E-mailma198...@yahoo.com On Sun, Feb 13, 2022 at 11:48 AM Mohamed Ahmed Abd-Elati wrote: > Dear all > I want to calculate the phonon dispersion for MoSiN structure. > The steps scf, ph, and q2r have completed successfully. > During matdyan step I faced the following error > ... > Error in routine frc_blk (1): > wrong total_weight > ** > I've included all of the inputs here.* .* > *Best regards* > > *Mohammed A. Abdelati* > *Assistant Lecturer* > Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) > Department, National Institute of Laser Enhanced Sciences (NILES), Cairo > University, Giza, Egypt. > Mobile +20 1009752922 > Home+201152605076 > E-mailma198...@yahoo.com > matdyn.in Description: Binary data ph.in Description: Binary data q2r.in Description: Binary data scf.in Description: Binary data ___ 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] wrong total_weight error
Hello Mohamed, probably some problem with atoms being close to but not exactly at high symmetry positions. Its hard to say anything as you do not provide any detail. kind regards -- Lorenzo Paulatto - Paris On Feb 13 2022, at 10:48 am, Mohamed Ahmed Abd-Elati wrote: > Dear all > I want to calculate the phonon dispersion for MoSiN structure. > The steps scf, ph, and q2r have completed successfully. > During matdyan step I faced the following error > ... > Error in routine frc_blk (1): > wrong total_weight > > > I've included all of the inputs here. . > Best regards > > Mohammed A. Abdelati > Assistant Lecturer > > Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) > Department, National Institute of Laser Enhanced Sciences (NILES), Cairo > University, Giza, Egypt. > Mobile +20 1009752922 > > Home +201152605076 > > E-mail ma198...@yahoo.com (mailto:ma198...@yahoo.com) > > > > > > > > ___ > 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 ___ 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
[QE-users] wrong total_weight error
Dear all I want to calculate the phonon dispersion for MoSiN structure. The steps scf, ph, and q2r have completed successfully. During matdyan step I faced the following error ... Error in routine frc_blk (1): wrong total_weight ** I've included all of the inputs here.* .* *Best regards* *Mohammed A. Abdelati* *Assistant Lecturer* Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt. Mobile +20 1009752922 Home+201152605076 E-mailma198...@yahoo.com q2r.in Description: Binary data scf.in Description: Binary data ph.in Description: Binary data matdyn.in Description: Binary data ___ 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
