[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>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
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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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