[QE-users] Error in routine frc_blk (1): wrong total_weight

Dear expert, I am trying to calculate the phonons for NaFeAs and I used 2*2*2 q points. And 5*5*3 k points in the scf calculations. After calculating the force constants from q2r.x, when I run matdyn.x i get the following error Error in routine frc_blk (1): wrong total_weight This i

[QE-users] 答复: Mailing list archives

Thank you, Paolo. I have already asked the similar question some months before and I have done the suggestion Ghadiyali advised, but I still failed to remove the negative frequency. 发件人: Paolo Giannozzi [mailto:p.gianno...@gmail.com] 发送时间: 2018年3月19日 18:55 收件人: Quantum Espresso users Forum 主题:

[Pw_forum] Negative frequence at Gamma point and other kpoints.

Dear Experts, Recently, I have done some phonon calculations about NaFeAs, I noted that some negative frequencies appears at Gamma point. I have also done calculationphonon dispersion for LiFeAs, and again I found some negative frequencies. My input files are attached with mail. Thanking in ant

[Pw_forum] Negative frequence at Gamma point and other kpoints.

Dear Experts, Recently, I have done some phonon calculations about NaFeAs, I noted that some negative frequencies appears at Gamma point. I have also done calculationphonon dispersion for LiFeAs, and again I found some negative frequencies. My input files are attached with mail. Thanking in ant

[Pw_forum] Negative frequence at Gamma point and other kpoints.

Dear Experts, Recently, I have done some phonon calculations about NaFeAs, I noted that some negative frequencies appears at Gamma point. I have also done calculationphonon dispersion for LiFeAs, and again I found some negative frequencies. My input files are attached with mail. Thanking in ant

Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

Dear expert, Thank you so much for helping me. But can you tell me why many imaginary frequencies appears in my Gamma point calculation? And how to remove these imaginary frequencies? These are my scf.in file, ph.in file and ph.out file. (I just use the experimental crystal parameters and do not

[Pw_forum] Pseudopotential in calculation of interatomic force constants.

Dear Experts, I have calculated the IFC for a supercell of a bulk. However, when I chose the PAW pseudopotential, it appears that no convergence has been achieved. While for USPP, the convergence can be achieved. Does this mean PAW can not be used as the pseudopotential to calculate IFC? If not,