Let me make a comment on this, with the caveat to everyone that Peter & I
do not completely agree on this (which is OK). A few subtle, but important
points.
With DFT we are looking for a fixed point, i.e. the density (and if
relevant density matrix or orbital potential) is the same at the start an
Then the dmat and the scf-files do not fit together !
I've noted myself that sometimes the mixer does not properly "mix" the
dmat files, i.e. the new dmat files and the mixed ones disagree and do
not converge to the same numbers.
To check if this happens in your case:
compare the dmats of ca
Dear Laurence Marks
Thank you for your reply!
Best,
Bin
On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks
wrote:
> Laurence Marks
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
The QTL numbers are only within the RMTs, some of the spin is in the
interstitial region. It is hard to force occupations in Wien2k, the most
you can do is set a starting point, and hope that the scf iterations
converge to what you are interested in.
---
Professor Laurence Marks
Department of Mate
The qtl lines for spin up is
:QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
0.0388 0.0436 0.0436
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
There is 7 f electrons. Why the occupation number in dmat files is less
than 7 (about 4)?
The ca
You showed the :qtl line for spin-dn, with a 4f occupation of 0.1000.
There is another line above, which gives spin-up.
Could it be that you get a non-magnetic solution without field ?
Is the dmat from a plain GGA or a GGA+U calculation ?
The application of a magnetic field for 4f systems can b
Dear Prof. Plaha,
Thank you for your reply.
The RMT of atom13 is 2.33 and the QTL013 in scf file is as following
:QTL013: 0.9972 2.7662 0.1691 0.1000 0.9214 0.9214 0.9228 0.0309 0.0324
0.0324 0.0372 0.0372
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
the scfdmup
What is your 4f occupation in the corresponding
:QTL013 line in the scf file? Do you find there nearly 7 electrons ?
Also in the scfdmup file you should find a total 4f occupation and the
dmat in a more "readable" form.
These quantities and the trace of the dmats must agree.
Is your RMT unphysi
BTW, the spin-orbit coupling was included in the calculation.
Best,
Bin
On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao wrote:
> Dear Gavin Abo,
>
> Thank you for your reply. The previous post is very helpful.
>
> But I am confused about the occupation number in my dmat files. According
> to previou
Dear Gavin Abo,
Thank you for your reply. The previous post is very helpful.
But I am confused about the occupation number in my dmat files. According
to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2
1 0 -1 -2 -3 orbital in majority spin are 5.76270339E-01, 5.76633315E-
Dear Gavin Abo,
Thank you so much!
Best,
Bin
On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo wrote:
> See below.
>
> I don't know the format of the dmat file, would you please explain it?
> following is the context of a dmatup file. Thank you in advance!
>
>
> The numbers on the following two lin
See below.
I don't know the format of the dmat file, would you please explain it?
following is the context of a dmatup file. Thank you in advance!
The numbers on the following two lines are followed by their
corresponding labels of what they should be.
13 atom density matrix
3 0.00
Dear Prof. Blaha and all,
I don't know the format of the dmat file, would you please explain it?
following is the context of a dmatup file. Thank you in advance!
-
13 atom density matrix
Dear Prof. P.Blaha,
Thank you very much!
Best,
Bin Shao
On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha
wrote:
> In an GGA+U calculation you can manipulate case.dmatup/dn and specify
> occupations as you like. (Note, this will most likely also involve
> off-diagonal elements because you need to
In an GGA+U calculation you can manipulate case.dmatup/dn and specify
occupations as you like. (Note, this will most likely also involve
off-diagonal elements because you need to form "real-spherical
harmonics" out of the complex dmats).
Then runx orb -up/dn(producing case.vorbup/dn
r
Dear all,
I want to calculate an excited state of Er ion and need to set the
occupation number of f electron. Can we achieve it in Wien2k? Since the
orbital occupations are expressed into a spherical harmonics basis, can we
set them manually and do a constrained DFT calculation?
any comments will
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