Did you run x_nmr -mode in1first ?
Such messages may occur when you did not calculate all eigenvalues
but only up to a certain Emax.
Am 28.03.2014 02:26, schrieb Robert Laskowski:
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be vecto
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be vector size or number of eigenvalues. And this should be correct. Check
the energy files in nm_xxx
subdirectories.
regards
Robert
On 27 March 2014 AM 3:53:19 Bing Zhou wrote:
> Dear all,
>
>
You can also look at the partial DOS and for semi-quantitative analysis you
find the integral over these DOSes as function of energy in case.outputt.
Am 27.03.2014 15:49, schrieb vijaykumar gudelli:
Dear Prof. Tran sir,
Thanks for your kind response sir. Now I got the
You can find this kind of information in case.qtl, where for each
k-point and band, the s, p, d etc. decomposition is written.
On Thu, 27 Mar 2014, vijaykumar gudelli wrote:
Dear Prof. Tran sir,
Thanks for your kind response sir. Now I got the
relation for the percent
Hi,
If you want help you need to explain in more details what are your
problems.
F. Tran
On Thu, 27 Mar 2014, paul ivanovich wrote:
Dear Prof. Blaha,
I have somme problemes regarding my configuration of .inorb and .indm files.
are there a program for that
many thanks.
_
Apparently, there is a problem with the file case.dmatup/dn which
contains the density matrix. The 1st thing to do is to check that your
input files case.indm and case.inorb are ok and consistent with each
other.
On Thu, 27 Mar 2014, kalsoom Khan wrote:
Dear All
Please help me
i am doing calcu
Dear Prof. Blaha,
I have somme problemes regarding my configuration of .inorb and .indm files.
are there a program for that
many thanks.
___
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Dear All
Please help me
i am doing calculation by using GGA+U, but i get this problem
forrtl: severe (24): end-of-file during read, unit 10, file
/auto/scratch/azam/job_4443022.arien.ics.muni.cz/case/case.dmatup
Image PC Routine Line Source
orb
Dear Prof. Tran sir,
Thanks for your kind response sir. Now I got the
relation for the percentage of the hybridization.
But still I have a small query, how we can
estimate the actual size of the radius, it means the exact percentage of
hybridiza
Yes, with "band-character plotting". The size of a circle is
proportional to the percentage of state of an atom (see Sec. 8.18
in the user's guide).
On Thu, 27 Mar 2014, vijaykumar gudelli wrote:
Dear WIen2k Users,
Is it possible to calculate the amount (percentage) of hybridization of the
ato
Dear WIen2k Users,
Is it possible to calculate the amount (percentage) of hybridization of
the atoms in the band structure?
Specifically, as shown in these paper
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103
Thanks in advance.
--
-- *Regards*
VIJAY KUMAR GUDELLI
Dear all,
I run nmr calcualtions for a borate mineral of probertite using the latest
version of NMR module, however, I encoutered the following error message
although I still got the NMR integration results. I am wondering if I can
ignore these error messages, or I should fix it and run nmr cal
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