Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 23

[Ronald Cohen]

I have no serial executable, and have never built one, and it runs fine in 
parallel (except for this). I fixed the problem by changing:
!RECIF ( opnd ) CLOSE( UNIT = unit, STATUS = status )
IF ( opnd ) CLOSE( UNIT = unit )

in qe-6.2.1_fat/PW/src/buffers.f90 

I think the problem, in my case anyway, is that the inquire shows the file 
existing, but meanwhile another MPI task deletes the file, so then it tries to 
delete a non-existing file.

Ron
 

> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] BUG in ph.x
> Date: 29 December 2017 at 04:56:22 GMT-5
> To: PWSCF Forum 
> Reply-To: PWSCF Forum 
> 
> 
> On Thu, Dec 28, 2017 at 11:24 PM, Ronald Cohen  > wrote:
> 
> forrtl: severe (28): CLOSE error, unit 20, file "Unknown"
> 
> the file may be unknown, but the error is not: every time I had this error, 
> it was due to a serial executable run in parallel
> 
> Paolo 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
---
Ronald Cohen
Extreme Materials Initiative
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco...@carnegiescience.edu 
office: 202-478-8937
skype: ronaldcohen

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[Pw_forum] In the presence of electric field: which parameter help with convergence

[Christoph Wolf]

Dear all,

a happy new year!

I have recently played with 2-D materials (yes, graphene) and electric
fields. I encountered several situations where convergence is really hard
to achieve and I was wondering which of the following parameters is usually
considered to be helping with convergence



lelfield=.true.
gdir=3
nberrycyc=6
   nppstr=1
/


 
 mixing_beta=0.4
 mixing_mode='TF'
 efield_cart(3)=0.00275
/


the system is separated in z-direction by ~20A of vacuum. the cutoffs for
(NC) PPs were converged in the field-free case.

What is a suggested "systematic" approach to get convergence in fields of
this magnitude?

Your help is greatly appreciated!

With best wishes for the new year,

Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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