[Pw_forum] HSE functional problem

[Federico Iori]

Hi and good morning 

I've found this... 
https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html 

it seems a memory problem 

or 

http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html 

it depends by the settings in your input file. 


Maybe you should check the nq1, nq2, nq3 values and maybe the amount of G-vectors you put in the Fock exchange ecutfock and even the number of k-point in your k-point mesh. 

Even because you should carefullly converged w.r.t these parameters to be sure your calculation is accurate enough. 

I hope this can help. 

Cheers 
Federico 


	
Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


----- Mensaje original -----

De: "paresh rout" <paresh.rout88 at gmail.com> 
Para: "PWSCF Forum" <pw_forum at pwscf.org> 
Enviados: Viernes, 21 de Octubre 2016 8:04:04 
Asunto: [Pw_forum] HSE functional problem 

Dear QE users and developers, 

I was doing a scf calculations for a metal-organic frame work system by using hybrid HSE functional. The calculation get stopped and exit after doing the first scf step. I used norm-conserving PBE pseudopotential for the calculation. I tried with qe-5.4.0 and qe-6.0 version but encounter the same problem. I use 16 nodes and each node has 16 proc . I also tried with GAU-PBE but faced the same problem as HSE again. I do not understand what could be the issue with the hybrid functional. I could not able to send my case.out file below as it exceeded the size limit. I have put some part of out put file below where the job stops. Any suggestions regarding the above issue would be highly appreciated. 


the Fermi energy is 2.8699 ev 

! total energy = -1465.57554964 Ry 
Harris-Foulkes estimate = -1465.57571118 Ry 
estimated scf accuracy < 0.00040618 Ry 

total magnetization = -8.00 Bohr mag/cell 
absolute magnetization = 12.10 Bohr mag/cell 

convergence has been achieved in 12 iterations 
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) 

Paresh Chandra Rout 
Research Scholar 
Indian Institute of Science Education and Research Bhopal 
India 

_______________________________________________ 
Pw_forum mailing list 
Pw_forum at pwscf.org 
http://pwscf.org/mailman/listinfo/pw_forum 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161021/ca517b02/attachment.html>