[Wien] Wien mailing list submissions
Dear Wien2k Owners, Please Subscribe me to this list. Thanks a lot in advance. Rang -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/bb157a7f/attachment.htm>
[Wien] help required
The band gap estimated from the DOS is always larger than the one extracted from the band structure (which is more accurate). To estimate the fundamental band gap you should consider the one deduced from the band structure. The difference you observed is certainly due to the existence of a broad band which has a very low density near the Fermi energy. As a consequence, you can have the feeling that you have a gap by looking at the DOS. Could you give more details about your calculations ? Which system ? The value of the band gap from the DOS ? Regards Xavier On 04/07/2012 07:41 AM, arqum hashmi wrote: > Dear Wien2k Users > > I am doing non spin polarized calculation. In this calculation, DOS > and Band structure are not consistent with each other. DOS shows that > it has some band gap but in band structure it shows that it is > metallic. I don't know what is the problem in this and why DOS and > Band structure is inconsistent with each other. > i expect that DOS is correct but something is wrong with band structure. > If any one of you give any suggestion that how i can solve this > problem. I will be very thankful to you. > > Best Regards > Arqum Hashmi > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/5275ce47/attachment.htm>
[Wien] help required
Thanks Sir Xavier, but the problem is this that both DOS and band structre showing totally opposite behaviour. my system is graphene with some doping of Boron nitride. DOS is good as we expect but band structure shows really strange behaviour.?graphene ?has zero bandgap in brillioun zone at K point and when i used graphene with BN, we obtain some ferromagnetic at M point when we plot band structure. ? i don't know whats wrong with band structure. ? Best Regrads Arqum Hashmi From: Rocquefelte To: A Mailing list for WIEN2k users Sent: Saturday, April 7, 2012 7:02 PM Subject: Re: [Wien] help required The band gap estimated from the DOS is always larger than the one extracted from the band structure (which is more accurate). To estimate the fundamental band gap you should consider the one deduced from the band structure. The difference you observed is certainly due to the existence of a broad band which has a very low density near the Fermi energy. As a consequence, you can have the feeling that you have a gap by looking at the DOS. Could you give more details about your calculations ? Which system ? The value of the band gap from the DOS ? Regards Xavier On 04/07/2012 07:41 AM, arqum hashmi wrote: Dear Wien2k Users > > >I am doing non spin polarized calculation. In this calculation, DOS and Band >structure are not consistent with each other. DOS shows that it has some band >gap but in band structure it shows that it is metallic. I don't know what is >the problem in this and why DOS and Band structure is inconsistent with each >other. >i expect that DOS is correct but something is wrong with band structure. > >If any one of you give any suggestion that how i can solve this problem. I >will be very thankful to you. > > >Best Regards >Arqum Hashmi > > ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/0186b38a/attachment.htm>
[Wien] TELNES and problem of SO
Dear all: I have two questions: 1. When I calculated the ELNES of Ni why I always get the error: 'TELNES3 - can't open definition file'. In the whole calculation there is no other error reported. 2. In DOS calculation When I include the SO in case.outputtup it can be found 'EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX: -0.5 0.00200 0.45250'. The original EMAX is set to be 3.5Ry. What is the problem? If I want to expand the energy range of DOS what shall I do? Thanks! best regards -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/5a789a72/attachment.htm>
[Wien] help required
I have difficulties to follow your arguments. In your first email you have mentioned that you did non spin polarized calculations, and now you are speaking about ferromagnetic character at M point! In addition, I do not understand the following line: "DOS and band structre showing totally opposite behaviour". My feeling remains the same and particularly in the present case. You are looking at graphene, a 2D system for which the band dispersion is large. You must see Van't Hoff singularities in the DOS and you need to have a dense k-mesh to have a well-converged DOS. Did you check the convergency of your DOS calculation but using denser k-meshes? Regards Xavier On 04/07/2012 12:45 PM, arqum hashmi wrote: > Thanks Sir Xavier, > but the problem is this that both DOS and band structre showing > totally opposite behaviour. > my system is graphene with some doping of Boron nitride. > DOS is good as we expect but band structure shows really strange > behaviour. graphene has zero bandgap in brillioun zone at K point and > when i used graphene with BN, we obtain some ferromagnetic at M point > when we plot band structure. > i don't know whats wrong with band structure. > Best Regrads > Arqum Hashmi > > *From:* Rocquefelte > *To:* A Mailing list for WIEN2k users > *Sent:* Saturday, April 7, 2012 7:02 PM > *Subject:* Re: [Wien] help required > > The band gap estimated from the DOS is always larger than the one > extracted from the band structure (which is more accurate). > To estimate the fundamental band gap you should consider the one > deduced from the band structure. > > The difference you observed is certainly due to the existence of a > broad band which has a very low density near the Fermi energy. As a > consequence, you can have the feeling that you have a gap by looking > at the DOS. > > Could you give more details about your calculations ? Which system ? > The value of the band gap from the DOS ? > > Regards > > Xavier > > > On 04/07/2012 07:41 AM, arqum hashmi wrote: >> Dear Wien2k Users >> >> I am doing non spin polarized calculation. In this calculation, DOS >> and Band structure are not consistent with each other. DOS shows that >> it has some band gap but in band structure it shows that it is >> metallic. I don't know what is the problem in this and why DOS and >> Band structure is inconsistent with each other. >> i expect that DOS is correct but something is wrong with band structure. >> If any one of you give any suggestion that how i can solve this >> problem. I will be very thankful to you. >> >> Best Regards >> Arqum Hashmi >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/5d08bfe8/attachment.htm>
[Wien] help required
Thanks a lot sir Xavier, Before this i also thinked about this that? i don't have denser k mesh thats why i didn't get correct results. yeah thats why i am saying to you that band structure giving very unnatural behaviour.? Sorry not ferromagnetic you can say that conductor behaviour because band lines crossing fermi level. opposite behaviour means DOS showing bandgap but band structure showing conducting behaviour. ? how can i check the convergency of?my DOS calculation. ? i am really worried about this. Best Regards Arqum Hashmi ? ? From: Rocquefelte To: A Mailing list for WIEN2k users Sent: Saturday, April 7, 2012 8:48 PM Subject: Re: [Wien] help required I have difficulties to follow your arguments. In your first email you have mentioned that you did non spin polarized calculations, and now you are speaking about ferromagnetic character at M point! In addition, I do not understand the following line: "DOS and band structre showing totally opposite behaviour". My feeling remains the same and particularly in the present case. You are looking at graphene, a 2D system for which the band dispersion is large. You must see Van't Hoff singularities in the DOS and you need to have a dense k-mesh to have a well-converged DOS. Did you check the convergency of your DOS calculation but using denser k-meshes? Regards Xavier On 04/07/2012 12:45 PM, arqum hashmi wrote: Thanks Sir Xavier, >but the problem is this that both DOS and band structre showing totally >opposite behaviour. >my system is graphene with some doping of Boron nitride. >DOS is good as we expect but band structure shows really strange >behaviour.?graphene ?has zero bandgap in brillioun zone at K point and when i >used graphene with BN, we obtain some ferromagnetic at M point when we plot >band structure. >? >i don't know whats wrong with band structure. >? >Best Regrads >Arqum Hashmi > > >From: Rocquefelte >To: A Mailing list for WIEN2k users >Sent: Saturday, April 7, 2012 7:02 PM >Subject: Re: [Wien] help required > > > >The band gap estimated from the DOS is always larger than the one extracted >from the band structure (which is more accurate). >To estimate the fundamental band gap you should consider the one deduced from the band structure. > >The difference you observed is certainly due to the existence of a broad band which has a very low density near the Fermi energy. As a consequence, you can have the feeling that you have a gap by looking at the DOS. > >Could you give more details about your calculations ? Which system ? The value of the band gap from the DOS ? > >Regards > >Xavier > > >On 04/07/2012 07:41 AM, arqum hashmi wrote: >Dear Wien2k Users >> >> >>I am doing non spin polarized calculation. In this calculation, DOS and Band >>structure are not consistent with each other. DOS shows that it has some band >>gap but in band structure it shows that it is metallic. I don't know what is >>the problem in this and why DOS and Band structure is inconsistent with each >>other. >>i expect that DOS is correct but something is wrong with band structure. >> >>If any one of you give any suggestion that how i can solve this problem. I >>will be very thankful to you. >> >> >>Best Regards >>Arqum Hashmi >> >> ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120407/a343edc2/attachment.htm>
[Wien] TELNES and problem of SO
I can comment on 1, but not 2.
Do you have a "telnes3.def" file? I believe the file is generated by "x
telnes3 [-up|dn]" (unless you instead created it manually by hand for
running "telnes3 telnes3.def").
There may be a small WIEN2k_11.1 bug in $WIENROOT/SRC_telne3/elnes.f. I
think it is supposed to print "telnes3.def" instead of "??" for the
error message. The parts of the code that seem relevant:
logical,parameter :: windows=.true.
if(windows) then
errfn(1:14)='telnes3.error '
deffn(1:12)='telnes3.def ' *! "telnes3.def" defined as "deffn"*
else
...
OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=910) *! Jumps to 910 below when it
cannot open telnes3.def*
READ (1,*,END=8001,ERR911) IUNIT,FNAME, STATUS,FORM *! "FNAME" seems to
be defined here but skipped by 910 jump*
! TELNES3.def couldn't be opened
910 WRITE(ERRMSG,9000) FNAME *! Replace "FNAME" in this line by "DEFFN"?? *
CALL OUTERR('TELNES3',ERRMSG)
GOTO 999
On 4/7/2012 6:40 AM, bruce.tian wrote:
> Dear all:
>
> I have two questions:
>
> 1. When I calculated the ELNES of Ni why I always get the error:
> 'TELNES3 - can't open definition
> file'. In the whole
> calculation there is no other error reported.
>
> 2. In DOS calculation When I include the SO in case.outputtup it can
> be found 'EMAX reduced due to lower HIGHEST BAND-minimum
> EMIN, DE, EMAX: -0.5 0.00200 0.45250'. The original EMAX is
> set to be 3.5Ry. What is the problem? If I want to expand the energy
> range of DOS what shall I do?
>
> Thanks!
> best regards
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] force minimization
I am running WIEN2k on a cluster. I requested 32 cores and 32 G memory. I tried to do structure minimization by changing the case.inm into MSR1a (updating both structure and electron density at the same time). The program can run without any error message. However, in the output files, it says that: /WIEN2k_11/pairhess: error while loading shared libraries: libmkl_intel_thread.so: failed to map segment from shared object: Cannot allocate memory I can still get a minimized structure though. I just want to know what prompted this message.
