Dear all, I am a beginner to calculate K-edge X-ray absorption spectroscopy using QE+X. Spectra.
Anyone has a tutorial document + video how to use it? The best has an example: NiO. Looking forward to a person who would like to help. Thanks. Kind regards , Qijun ________________________________ From: users <[email protected]> on behalf of Ilias Miroslav, doc. RNDr., PhD. <[email protected]> Sent: Friday, September 23, 2022 9:55:34 PM To: [email protected] <[email protected]> Cc: Christian Tantardini <[email protected]> Subject: [QE-users] restart of 'relax' after crash ? 你通常不会收到来自 [email protected] 的电子邮件。了解这一点为什么很重要<https://aka.ms/LearnAboutSenderIdentification> Hello, I got geometry optimization crash after 17 geometry steps, crash happened inside the SCF step. QE manual says that restart is possible only after a clean stop, what is not my case. I have the last geometry preserved in the output file, which I can copy&paste into a new input file. But there a way to preserve all the geometry optimization steps ? The remaining working files are: [email protected]:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.bfgs qe.save/ qe.update [email protected]:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.save/ charge-density.dat data-file-schema.xml Could these files be used for a nice geometry optimization restart, please ? I am running PWSCF v.7.1. Best, Miro
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