It's difficult to help you without more information. Did you execute init_hf_lapw? Did you increase EMAX in case.in1 to a larger value? What is error message on your screen when the calculation stops?
FT On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote:
Date: Wed, 2 Aug 2017 11:14:04 From: "AL RAHAL AL ORABI, Rabih" <rabih.or...@solvay.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Error in Parallel HF Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid calculation for CeO2 (cause i did not find an accurate band gap with mBJ functional). When i did my calculation follow the user guide for B3LYP or B3PW91 option. I always got this error when start hf -model -p (** Error in Parallel HF ** testerror: Error in Parallel HF) I dont understant how it can be a problem in parallel mode since the Lapw0 -grr -p , lapw1 -p and lapw2 -p where done in parallel mode. Can someone explain to me what is the problem here ? Thank you very much Best Rabih Cordialement, Rabih AL RAHAL AL ORABI , PhD R&I Scientist Design and Development of Functional Materials Department Research & Innovation Center of Paris, Modeling Energy Conversion Materials AXEL'ONE Collaborative Platform - Innovative Materials 87 rue des freres Perret – BP62 69192 Saint FONS Cedex Tel.: + 33 (0)4 28 27 10 80 Cell.: + 33 (0)6 10 72 05 51 email : rabih.or...@solvay.com SOLVAY www.solvay.com This message and any attachments is intended for the named addressee(s) only and may contain information that is privileged and/or confidential. If you receive this message in error, please delete it and immediately notify the sender. Any copying, dissemination or disclosure, either whole or partial, by a person who is not the named addressee is prohibited. We use virus scanning software but disclaim any liability for viruses or other devices which remain in this message or any attachments. ******************************* Ce message, ainsi que toute piece jointe, est exclusivement adresse au(x) destinataire(s) nomme(s) et peut contenir des informations confidentielles. Si vous recevez ce message par erreur, merci de le detruire et d'en avertir immediatement l'emetteur. Toute copie, transmission ou divulgation, integrale ou partielle, par une personne qui n'est pas nommee comme destinataire est interdite. Nous utilisons un logiciel anti-virus mais nous denions toute responsabilite au cas ou des virus, ou tout autre procede, seraient contenus dans ce message ou toute piece jointe.
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