Subject: Re: [Wien] mbj scf error
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
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)?
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
?
*From:* ali ghafari aaghafari at yahoo.com
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Monday, February 25, 2013 11:10 PM
*Subject:* Re: [Wien] mbj scf error
Which version of Wien2k you are using?
Ali
NaN
*From:* Peter Blaha pblaha at theochem.tuwien.ac.at
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, February 26, 2013 11:01 AM
*Subject:* Re: [Wien] mbj scf error
Have you
Thank you very much dear Gavin.
From: Gavin Abo gsabo at crimson.ua.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, February 24, 2013 2:52 PM
Subject: Re: [Wien] mbj scf error
These old posts might be helpful:
http
Which version of Wien2k you are using?
Ali
From: Hajar Nejati hajar.nejatipoor at yahoo.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, February 25, 2013 12:46 PM
Subject: Re: [Wien] mbj scf error
Thank you very
: [Wien] mbj scf error
Which version of Wien2k you are using?
Ali
From: Hajar Nejati hajar.nejatipoor at yahoo.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, February 25, 2013 12:46 PM
Subject: Re: [Wien] mbj scf error
From: Hajar Nejati hajar.nejatipoor at yahoo.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
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
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
hajar.nejatip...@yahoo.com
To: wien2k (for send question) wien at zeus.theochem.tuwien.ac.at
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
for WIEN2k users wien at zeus.theochem.tuwien.ac.at
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
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