[Wien] mbj scf error

2013-03-04 Thread Hajar Nejati
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

[Wien] mbj scf error

2013-02-27 Thread Hajar Nejati
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)?

[Wien] mbj scf error

2013-02-27 Thread Peter Blaha
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

[Wien] mbj scf error

2013-02-26 Thread Peter Blaha
? *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

[Wien] mbj scf error

2013-02-26 Thread Peter Blaha
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

[Wien] mbj scf error

2013-02-25 Thread Hajar Nejati
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

[Wien] mbj scf error

2013-02-25 Thread ali ghafari
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

2013-02-25 Thread Hajar Nejati
: [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

[Wien] mbj scf error

2013-02-25 Thread Hajar Nejati
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

[Wien] mbj scf error

2013-02-24 Thread Hajar Nejati
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

[Wien] mbj scf error

2013-02-24 Thread hossien rahnama
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

[Wien] mbj scf error

2013-02-24 Thread Hajar Nejati
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