[Wien] How to set the occupation number in Wien2k?
Bin Shao
binshao1118 at gmail.com
Fri Jul 31 10:20:36 CEST 2015
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> 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> 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
>
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1118 at gmail.com
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