[Wien] How to set the occupation number in Wien2k?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun Aug 2 07:52:15 CEST 2015
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 <binshao1118 at gmail.com
> <mailto:binshao1118 at gmail.com>> wrote:
>
> Dear Gavin Abo,
>
> Thank you so much!
>
> Best,
>
> Bin
>
> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo <gsabo at crimson.ua.edu
> <mailto:gsabo at 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: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
>
>
> --
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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