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>
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>> 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>
>>
>>
>> _______________________________________________
>> Wien mailing list
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>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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>
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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