Thank you very much Dr. Blaha
my problem is solved with your guidance.
best wishes for you
From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Wednesday, February 27, 2013 9:13 AM
Subject: Re: [Wien] mbj scf error
2 possible explanations:
i) the
2 possible explanations:
i) the mixing is too large and the scf-cycle diverges. eventually redo
the whole procedure with an even smaller mixing (0.01)
Monitor :DIS or :PLAN it must not get too large.
ii) the value in case.grr gets unphysically. Check the mBJ parameters in
your scf file (:GRR)
dear Dr.Blaha
I performed your guidance step by step:First I did? "restore_lapw" the PBE
calculation and run? ONE cycle using PBE. Then I switched to mBJ and did one
cycle (-i 1). I did NOT get NaNs.
?grep :DIS in case.scf :
:DIS? :? CHARGE DISTANCE?? ( 0.1919842 for atom??? 1 spin 1)?
en12.
> > I could not solve my problem up to now.
> > can you help me, please?
> >
> >
> >
> > *From:* ali ghafari mailto:aaghafari at
> yahoo.com>>
> > *To:* A Mail
u help me, please?
>
>
>
> *From:* ali ghafari
> *To:* A Mailing list for WIEN2k users
> *Sent:* Monday, February 25, 2013 11:10 PM
> *Subject:* Re: [Wien] mbj scf error
>
> Wh
From: Hajar Nejati
To: A Mailing list for WIEN2k users
Sent: Tuesday, February 26, 2013 11:17 AM
Subject: Re: [Wien] mbj scf error
dear Dr. Blaha
I do mbj calculations for other case (GeO2) without problem.
there is in the grapphane.output0? NaNs. why
hi dear ali
I use wien12.
I could not solve my problem? up to now.
can you help me, please?
From: ali ghafari
To: A Mailing list for WIEN2k users
Sent: Monday, February 25, 2013 11:10 PM
Subject: Re: [Wien] mbj scf error
Which version of Wien2k you are
Which version of Wien2k you are using?
Ali
From: Hajar Nejati
To: A Mailing list for WIEN2k users
Sent: Monday, February 25, 2013 12:46 PM
Subject: Re: [Wien] mbj scf error
Thank you very much dear Gavin.
From: Gavin
Thank you very much dear Gavin.
From: Gavin Abo
To: A Mailing list for WIEN2k users
Sent: Sunday, February 24, 2013 2:52 PM
Subject: Re: [Wien] mbj scf error
These old posts might be helpful:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March
WIEN2k users
> *Sent:* Sunday, February 24, 2013 1:28 PM
> *Subject:* Re: [Wien] mbj scf error
>
> Dear Hajar,
> Please try without parallelcalculations.
>
> Dr. H.A.Rahnamaye Aliabad,
> Assistant Professor,
> Department of physics,Hakim Sabzevari University,
> Sabzevar,
ers
Sent: Sunday, February 24, 2013 1:28 PM
Subject: Re: [Wien] mbj scf error
Dear Hajar,
Please try without parallelcalculations.
?
Dr. H.A.Rahnamaye Aliabad,
Assistant Professor,
Department of physics,Hakim Sabzevari University,
Sabzevar,Iran
Tel:+98-571-4003155
Fax:+98-571-441116
PM
Subject: Re: [Wien] mbj scf error
Dear Hajar,
Please try without parallelcalculations.
?
Dr. H.A.Rahnamaye Aliabad,
Assistant Professor,
Department of physics,Hakim Sabzevari University,
Sabzevar,Iran
Tel:+98-571-4003155
Fax:+98-571-4411161
Academic email:rahnama at sttu.ac.ir
From: Hajar
To: wien2k (for send question)
Sent: Sunday, February 24, 2013 1:14 PM
Subject: [Wien] mbj scf error
dear all wien users
I want to calculate band structure of graphane using mbj method for
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i
edit
dear all wien users
I want to calculate band structure of graphane using mbj method for
XC-potential.
At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i
edit graphane.in0 (change NR2V to R2V) and run single cycle.
I run a scf (run_lapw -p -ec 0.0001), after edition of
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