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 be quite delicate.
The field should act properly on the spin, which basically shifts
spin-up/dn potentials apart. There is, however, also an orbital
interaction, which can be included in orb only VERY approximately
(onsite central field only, Gauge dependent, ...) and I have no idea how
good such an approximation is.
I usually use the magnetic field only together with l=0, thus
effectively no orbital interaction, but only the spin-up/dn shifts.
Am 02.08.2015 um 08:47 schrieb Bin Shao:
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 file has been deleted.
When I applied the external magnetic field H = 15 T, the occupation
number in the dmatup file is almost 7. While that of H =4 T is the same
as that without magnetic field, where the occupation number is almost 3.5.
Best,
Bin
On Sun, Aug 2, 2015 at 1:52 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
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 unphysically small ?? I'd expect Gd-RMTs of 2.2-2.5 bohr
Am 31.07.2015 um 10:20 schrieb Bin Shao:
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-01, 5.77158509E-01, 5.75297567E-01,
5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively,
which
are not 1. And I checked the dmatdn files in which the occupation
numbers are almost zero. Why the occupation numbers in majority
spin are
not equal to 1?
Best,
Bin
On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao <binshao1...@gmail.com
<mailto:binshao1...@gmail.com>
<mailto:binshao1...@gmail.com <mailto:binshao1...@gmail.com>>>
wrote:
Dear Gavin Abo,
Thank you so much!
Best,
Bin
On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo
<gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>
<mailto:gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>>> 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 lines are followed by
their
corresponding labels of what they should be.
13 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in
global
orthogonal system
Refer to the previous post in the mailing list by Dr.
Cottenier
[
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html
]. The numbers below should be for the (2*L+1)x(2*L+1)
density
matrix of complex numbers, which is a 7x7 matrix as L=3
above.
5.76270339E-01 0.00000000E+00 -8.66790974E-08
3.29043727E-08
-2.24161752E-07 1.72347313E-07 5.58531331E-05
2.30086491E-04
-5.37530708E-07 -7.01312031E-07 1.98862942E-09
-8.58493382E-09
5.78151009E-04 -3.74224657E-04
-8.66790974E-08 -3.29043727E-08 5.76633315E-01
0.00000000E+00
5.57130017E-08 -4.36780408E-08 -1.21969818E-07
1.46047202E-07
5.90667580E-05 -9.47502784E-05 -4.68993581E-07
-5.95444548E-07
-1.98862942E-09 8.58493382E-09
-2.24161752E-07 -1.72347313E-07 5.57130017E-08
4.36780408E-08
5.77158509E-01 0.00000000E+00 -6.12646581E-10
-1.11388230E-09
-1.47774878E-07 9.52462899E-07 -5.90667580E-05
9.47502784E-05
-5.37530708E-07 -7.01312031E-07
5.58531331E-05 -2.30086491E-04 -1.21969818E-07
-1.46047202E-07
-6.12646581E-10 1.11388230E-09 5.75297567E-01
0.00000000E+00
6.12646581E-10 1.11388230E-09 -1.21969818E-07
1.46047202E-07
-5.58531331E-05 -2.30086491E-04
-5.37530708E-07 7.01312031E-07 5.90667580E-05
9.47502784E-05
-1.47774878E-07 -9.52462899E-07 6.12646581E-10
-1.11388230E-09
5.77158509E-01 0.00000000E+00 -5.57130017E-08
4.36780408E-08
-2.24161752E-07 1.72347313E-07
1.98862942E-09 8.58493382E-09 -4.68993581E-07
5.95444548E-07
-5.90667580E-05 -9.47502784E-05 -1.21969818E-07
-1.46047202E-07
-5.57130017E-08 -4.36780408E-08 5.76633315E-01
0.00000000E+00
8.66790974E-08 -3.29043727E-08
5.78151009E-04 3.74224657E-04 -1.98862942E-09
-8.58493382E-09
-5.37530708E-07 7.01312031E-07 -5.58531331E-05
2.30086491E-04
-2.24161752E-07 -1.72347313E-07 8.66790974E-08
3.29043727E-08
5.76270339E-01 0.00000000E+00
The lines below have the same format as above, but for
atom 14.
14 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in
global
orthogonal system
5.76261515E-01 0.00000000E+00 1.30110587E-07
-3.87381465E-08
-2.25277705E-07 1.75501792E-07 -1.15173902E-04
-3.27901601E-04
-5.32417957E-07 -6.82260781E-07 -6.72709049E-09
-7.82570204E-09
5.56822811E-04 -3.92737053E-04
1.30110587E-07 3.87381465E-08 5.76667494E-01
0.00000000E+00
-7.75148059E-08 4.53572943E-08 -1.16875692E-07
1.48407965E-07
-4.07689274E-05 1.00478739E-04 -4.68619014E-07
-5.95991576E-07
6.72709049E-09 7.82570204E-09
-2.25277705E-07 -1.75501792E-07 -7.75148059E-08
-4.53572943E-08
5.77143274E-01 0.00000000E+00 1.03693597E-08
1.14348564E-08
-1.32001537E-07 9.39887986E-07 4.07689274E-05
-1.00478739E-04
-5.32417957E-07 -6.82260781E-07
-1.15173902E-04 3.27901601E-04 -1.16875692E-07
-1.48407965E-07
1.03693597E-08 -1.14348564E-08 5.75319573E-01
0.00000000E+00
-1.03693597E-08 -1.14348564E-08 -1.16875692E-07
1.48407965E-07
1.15173902E-04 3.27901601E-04
-5.32417957E-07 6.82260781E-07 -4.07689274E-05
-1.00478739E-04
-1.32001537E-07 -9.39887986E-07 -1.03693597E-08
1.14348564E-08
5.77143274E-01 0.00000000E+00 7.75148059E-08
-4.53572943E-08
-2.25277705E-07 1.75501792E-07
-6.72709049E-09 7.82570204E-09 -4.68619014E-07
5.95991576E-07
4.07689274E-05 1.00478739E-04 -1.16875692E-07
-1.48407965E-07
7.75148059E-08 4.53572943E-08 5.76667494E-01
0.00000000E+00
-1.30110587E-07 3.87381465E-08
5.56822811E-04 3.92737053E-04 6.72709049E-09
-7.82570204E-09
-5.32417957E-07 6.82260781E-07 1.15173902E-04
-3.27901601E-04
-2.25277705E-07 -1.75501792E-07 -1.30110587E-07
-3.87381465E-08
5.76261515E-01 0.00000000E+00
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--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com>
<mailto:binshao1...@gmail.com <mailto:binshao1...@gmail.com>>
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com>
<mailto:binshao1...@gmail.com <mailto:binshao1...@gmail.com>>
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--
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SEARCH the MAILING-LIST at:
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--
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Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com>
_______________________________________________
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--
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Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671
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