[Wien] How to set the occupation number in Wien2k?
Bin Shao
binshao1118 at gmail.com
Fri Jul 31 08:13:55 CEST 2015
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
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