[Wien] Query from your JPCM paper
Dear Prof. Blaha, I have a small question: in your paper in journal of physics:Condensed Matter , you have given a formula for calculation of Ewald Energy (Equation 4). For this, how do you choose Rmt with respect to Rws. Do you choose Rmt ~ Rws , for this. If you have any reference to suggest for this, that also is ok. Thank you very much for your time and kind attention, Prof. Blaha. Thanks, Jyoti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121219/4a807261/attachment.htm
[Wien] Query from your JPCM paper
I don't know which paper you mean. I'm not going to check all my papers for an equ.4 . Am 19.12.2012 05:11, schrieb Jyoti: Dear Prof. Blaha, I have a small question: in your paper in journal of physics:Condensed Matter , you have given a formula for calculation of Ewald Energy (Equation 4). For this, how do you choose Rmt with respect to Rws. Do you choose Rmt ~ Rws , for this. If you have any reference to suggest for this, that also is ok. Thank you very much for your time and kind attention, Prof. Blaha. Thanks, Jyoti http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm at Middle? Catch India as it happens with the *Rediff News App*. To download it for FREE, click here http://track.rediff.com/click?url=___http://www.rediff.com/newsapp___lnk=signaturenewservice=newsapp ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] :WARN P(J,JATOM) almost zero
On 12/18/2012 07:06 PM, Peter Blaha wrote: Most likely not a problem. All it has done was to shift the E-parameter for some Sr atoms and l-values a bit, such that the radial wf. is non-zero at RMT. Good to know, thanks. I had never encountered the warning before. Am 18.12.2012 13:40, schrieb Elias Assmann: Hi, I got a lot of warnings :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3230 in a calculation. Can somebody tell me what it means? (And perhaps even if I need to worry about it?) The warning is given for some, but not all, of the Sr atoms in my structure. Elias Assmann PS: I will of course give details about the calculation on demand, but right now I do not know what is relevant. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Query from your JPCM paper
The paper at this link has an Eq. 4 for Ewald energy: http://dx.doi.org/10.1088/0953-8984/8/7/006 On 12/18/2012 11:38 PM, Peter Blaha wrote: I don't know which paper you mean. I'm not going to check all my papers for an equ.4 . Am 19.12.2012 05:11, schrieb Jyoti: Dear Prof. Blaha, I have a small question: in your paper in journal of physics:Condensed Matter , you have given a formula for calculation of Ewald Energy (Equation 4). For this, how do you choose Rmt with respect to Rws. Do you choose Rmt ~ Rws , for this. If you have any reference to suggest for this, that also is ok. Thank you very much for your time and kind attention, Prof. Blaha. Thanks, Jyoti
[Wien] case.r2v, case.vtotal, case.vcoul is empty file
Did you change NR2V to R2V in case.in0? On 12/19/2012 6:22 PM, liujuan804 at sina.com wrote: Dear Prof. Blaha In the wien2k userguide, we are told that the total or exchange-correlation potential file can be generated by lapw0. Today I check all results of my calculations (many cases), there are empty in case.vcoul, case.r2v and case. vtotal files. So I can not use lapw5 to get potential barrier. I run x lapw0 and run_lapw -i 1 , but I can not get the effective potential files. I am a long-experienced user of wien2k, I don't know what's wrong with it. Could you give me some guidance? Best regards, Dr LiuJuan
[Wien] Compilation of SRC_lapw1 and SRC_sumpara
The second set (ifdef Precise) are certainly commented out lines. The first
probably as well - it is being ignored the code runs. In any case these
are just warnings.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Dec 19, 2012 10:29 PM, Zhu, Jianxin jxzhu at lanl.gov wrote:
Dear Peter and Wien2k users,
When I compile SRC_lapw1, the following warning appears for inilpw.f (line
229).
inilpw.f(229): warning #5117: Bad # preprocessor line
# if(myid.eq.0 .and. Hinv_open) close(unit=200, status='DELETE')
--^
Is this a comment line or really a preprocessor line?
It looks to me that this line was commented out but I am not sure.
When I compile SRC_sumpara, the following warnings comes out
scfsum.f(271): warning #5117: Bad # preprocessor line
##ifdef Precise
-^
scfsum.f(275): warning #5117: Bad # preprocessor line
##else
-^
scfsum.f(77): warning #5117: Bad # preprocessor line
# 78 FORMAT(':FSU',i3.3,':',1x,i3,'.ATOM',4f15.3)
---^
scfsum.f(78): warning #5117: Bad # preprocessor line
# 80 FORMAT(':FVA',i3.3,':',1x,i3,'.ATOM',4f15.3)
--^
scfsum.f(79): warning #5117: Bad # preprocessor line
# 81 FORMAT(4x,i3.3,2x,i3,5x,4f15.3)
--^
scfsum.f(80): warning #5117: Bad # preprocessor line
##endif
-^
They are located in the block starting from line 271 through 279 in file
scfsum.f.
##ifdef Precise
78 FORMAT(':FSU',i3.3,':',1x,i3,'.ATOM',4f17.9)
80 FORMAT(':FVA',i3.3,':',1x,i3,'.ATOM',4f17.9)
81 FORMAT(4x,i3.3,2x,i3,5x,4f17.9)
##else
# 78 FORMAT(':FSU',i3.3,':',1x,i3,'.ATOM',4f15.3)
# 80 FORMAT(':FVA',i3.3,':',1x,i3,'.ATOM',4f15.3)
# 81 FORMAT(4x,i3.3,2x,i3,5x,4f15.3)
##endif
Are they really preprocessor lines? I suspect they are also comment lines.
Please confirm whether my understanding is correct.
Thanks,
Jianxin
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