[Wien] How to set the occupation number in Wien2k?
Bin Shao
binshao1118 at gmail.com
Fri Jul 31 03:06:15 CEST 2015
Dear Prof. Blaha and all,
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!
-------------------------------------------------------------------------------------------------------------
13 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
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
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
15 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
5.79105531E-01 0.00000000E+00 5.68524961E-08 -2.64274454E-08
-1.25454263E-07 1.55945590E-08 -7.65780707E-05 -1.65560451E-04
-3.64139093E-07 -3.51643524E-07 -3.83747134E-08 -1.02980616E-08
8.48249718E-04 -8.02329527E-04
5.68524961E-08 2.64274454E-08 5.79413329E-01 0.00000000E+00
-3.75010176E-08 5.40545717E-08 -1.40686856E-09 6.27484363E-10
7.38149567E-05 2.11893162E-04 -2.52676732E-07 -4.58406152E-07
3.83747134E-08 1.02980616E-08
-1.25454263E-07 -1.55945590E-08 -3.75010176E-08 -5.40545717E-08
5.79897464E-01 0.00000000E+00 1.74143768E-08 -4.93361326E-08
-9.95521953E-08 6.21839288E-07 -7.38149567E-05 -2.11893162E-04
-3.64139093E-07 -3.51643524E-07
-7.65780707E-05 1.65560451E-04 -1.40686856E-09 -6.27484363E-10
1.74143768E-08 4.93361326E-08 5.78165317E-01 0.00000000E+00
-1.74143768E-08 4.93361326E-08 -1.40686856E-09 6.27484363E-10
7.65780707E-05 1.65560451E-04
-3.64139093E-07 3.51643524E-07 7.38149567E-05 -2.11893162E-04
-9.95521953E-08 -6.21839288E-07 -1.74143768E-08 -4.93361326E-08
5.79897464E-01 0.00000000E+00 3.75010176E-08 -5.40545717E-08
-1.25454263E-07 1.55945590E-08
-3.83747134E-08 1.02980616E-08 -2.52676732E-07 4.58406152E-07
-7.38149567E-05 2.11893162E-04 -1.40686856E-09 -6.27484363E-10
3.75010176E-08 5.40545717E-08 5.79413329E-01 0.00000000E+00
-5.68524961E-08 2.64274454E-08
8.48249718E-04 8.02329527E-04 3.83747134E-08 -1.02980616E-08
-3.64139093E-07 3.51643524E-07 7.65780707E-05 -1.65560451E-04
-1.25454263E-07 -1.55945590E-08 -5.68524961E-08 -2.64274454E-08
5.79105531E-01 0.00000000E+00
--------------------------------------------------------------------------------------------------------------
Best,
Bin
On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao <binshao1118 at gmail.com> wrote:
> Dear Prof. P.Blaha,
>
> Thank you very much!
>
> Best,
>
> Bin Shao
>
> On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > wrote:
>
>> In an GGA+U calculation you can manipulate case.dmatup/dn and specify
>> occupations as you like. (Note, this will most likely also involve
>> off-diagonal elements because you need to form "real-spherical harmonics"
>> out of the complex dmats).
>>
>> Then run x orb -up/dn (producing case.vorbup/dn
>>
>> runsp -orbc
>>
>> makes a constraint calculations with fixed orbital potentials. However,
>> there is no guarantee that this leads then the the desired occupancy !!
>> All it does is: it will lower the potential of the occupied orbitals and
>> if this shift is large enough, it may work.
>>
>> after scf you can use
>>
>> x lapwdm -up/dn to create new case.damt (and check if this has the
>> desired occupation). Eventually afterwards you continue with
>>
>> runsp -orb
>>
>> to see if this configuration remains (meta-)stable or if the dmats change
>> back to something differently ...
>>
>> --------------------
>> Alternatively, you can treat 4f electrons as "core" with a specific
>> number of 4f electrons. I think there is some description by P.Novak on the
>> web for this. (I would not recommend this)
>>
>>
>> On 07/16/2015 09:55 AM, Bin Shao wrote:
>>
>>> Dear all,
>>>
>>> I want to calculate an excited state of Er ion and need to set the
>>> occupation number of f electron. Can we achieve it in Wien2k? Since the
>>> orbital occupations are expressed into a spherical harmonics basis, can
>>> we set them manually and do a constrained DFT calculation?
>>>
>>> any comments will be appreciated and thank you in advance,
>>>
>>> Best regards,
>>>
>>> Bin Shao
>>>
>>> --
>>> 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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>>>
>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>> --------------------------------------------------------------------------
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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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