[QE-users] Output files for ph.x

[Appleton, Robert J]

Thanks. What could cause the code to crash? I ran it a second time and the same thing has happened. The output file seems to have stopped in the middle of iterations. I don’t have any errors to try to troubleshoot.

Robert

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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, May 30, 2019 12:57 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Output files for ph.x

On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <rapplet at calstatela.edu<mailto:rapplet at calstatela.edu>> wrote:
Has anyone had this experience where one of the dynamical matrices produced by ph.x was an empty file?

yes, when the code crashes. Have a look at the output.

Paolo

I tried adding trans=.true. to the ph.in<http://ph.in> file but this is the default and should of been already included. I executed the ph.x command but I am afraid I will have the same results and the process takes very long so I don’t want to keep running it if it is incorrect. Let me know if you have any suggestions.

Robert

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From: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Appleton, Robert J <rapplet at calstatela.edu<mailto:rapplet at calstatela.edu>>
Sent: Tuesday, May 28, 2019 2:50:34 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Output files for ph.x

Hello,

After running vc-relax and scf calculations on a material BaZrS3 I tried to run the ph.x command. The ph.out file was created along with 2 files containing the dynamical matrices. The bazrs.dyn0 file was fine but the bazrs.dyn1 file was completely empty. This meant I could not run q2r.x to calculate the IFC’s. Can someone explain why the file did not contain the dynamical matrix? Also I expected more then just the 2 files because an example I am following that someone did previously for a different structure they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1 being empty.

I am still new to quantum espresso and any information could help.

Thanks.

Robert

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