[Pw_forum] HSE functional problem

[Federico Iori]

are you sure about a ecutwfc =140 Ry? 

Since you didn't put neither the atomic species neither the pseudopotentials you use it is difficult to say. 

What about if you do the non magnetic configuration without doubling the cell thou and with the same parameters? does it work or not? 




	
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 9:37:42 
Asunto: Re: [Pw_forum] HSE functional problem 

Thaks for the reply. I was also thinking it might be a memory issue so I ran with 16 nodes but 8 cores each sothat more memory is available per core but that did not help me . If this is a memory problem any idea to avert this. I have attached my input file for the hse calculation. 

Kind Regards, 
Paresh 

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

On Fri, Oct 21, 2016 at 12:53 PM, Federico Iori < federico.iori at u-psud.fr > wrote: 



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 



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 

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