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>> 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>> 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>
--
Bin Shao
Postdoc
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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