Dear Pausali, It seems that you are study the layer structured TMD crystal, not the monolayer. How about changing cell_dofree from '2Dxy' to 'all' or 'ibrave'?
Cheers, Yun Dr Yun Wang | Senior Lecturer PhD Deputy Head of Discipline, Chemical Science Centre for Catalysis and Clean Energy | School of Environment & Science Griffith University | Gold Coast campus | QLD 4215 | G24 Room 3.36 T +61 7 5552 8358 | email yun.w...@griffith.edu.au<mailto:yun.w...@griffith.edu.au> https://experts.griffith.edu.au/9808-yun-wang Griffith University - CRICOS Provider Number 00233E PRIVILEGED - PRIVATE AND CONFIDENTIAL ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Pausali Nandi <pausalina...@gmail.com> Sent: Tuesday, 16 March 2021 2:25 PM To: Soumyadeep <soumyad...@rrcat.gov.in> Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] SCF convergence not achieved after 100 steps Dear Users, Even after increasing the eectron_maxstep to 1000, the system didn't converge. Please help me in this matter On Sun, Mar 14, 2021 at 10:15 AM Pausali Nandi <pausalina...@gmail.com<mailto:pausalina...@gmail.com>> wrote: Dear Soumyadeep, Thank you for your kind response. I will try to run the calculations with the changes as suggested by you. On Sun, Mar 14, 2021 at 10:01 AM Soumyadeep <soumyad...@rrcat.gov.in<mailto:soumyad...@rrcat.gov.in>> wrote: Dear Pausali, Since you are performing a relax calculation, then do either of these, (a) increase "electron_maxstep" flag (in &ELECTRONS) to 1000 from the default value (100) (b) you can restart from the end coordinates of the 100th SCF iteration with best regards Soumyadeep ------------------------------------------------------------------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com<mailto:soumyadeepghos...@gmail.com>, soumyad...@rrcat.gov.in<mailto:soumyad...@rrcat.gov.in> ------------------------------------------------------------------- On 13-03-2021 22:43, Pausali Nandi wrote: > Requesting Users to kindly help me out with this > > On Sat, Mar 13, 2021 at 6:34 PM Pausali Nandi > <pausalina...@gmail.com<mailto:pausalina...@gmail.com>> > wrote: > >> Dear Users, >> I am trying to relax the ions and cell parameters of WSe0.94Nb0.06 >> sample, but I am unable to get SCF convergence for the system. >> Kindly help me with this. I am attaching the input file along with >> this email. >> >> Thanks and Regards, >> >> -- >> >> Pausali Nandi >> M.Tech Functional Materials and Devices >> Department of Physics >> Indian Institute of Technology, Kharagpur >> Kharagpur, West Bengal > > -- > > Pausali Nandi > M.Tech Functional Materials and Devices > Department of Physics > Indian Institute of Technology, Kharagpur > Kharagpur, West Bengal > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list > users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users<https://lists.quantum-espresso.org/mailman/listinfo/users> -- Pausali Nandi M.Tech Functional Materials and Devices Department of Physics Indian Institute of Technology, Kharagpur Kharagpur, West Bengal -- Pausali Nandi M.Tech Functional Materials and Devices Department of Physics Indian Institute of Technology, Kharagpur Kharagpur, West Bengal
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