Re: [Wien] Structure optimization with TEMP

[shamik chakrabarti]

Dear Prof. Tran,

 I am working on lithiation in Graphene. I have a 2D
Brillouin Zone. I have used TEMP for both Graphene & lithiated Graphene. My
query is to calculate the lithiation voltage whether I need to use TEMP for
Li also?

with regards,

On Tue, 21 Jun 2022 at 18:50, shamik chakrabarti 
wrote:

> Thank you so much Prof. Tran, I got it.
>
> With regards,
>
> On Tue, Jun 21, 2022, 18:41  wrote:
>
>> Yes, this should be the most simple procedure to follow: first optimize
>> the geometry with PBE and then use HSE06 with TEMP.
>>
>> Besides, with PBE you can check what is the influence of using TETRA or
>> TEMP on the final property that you want to calculate.
>>
>> On 21.06.2022 14:39, shamik chakrabarti wrote:
>> > Dear Dr. Bhamu & Prof. Tran
>> >
>> >I am getting convergence as long as I am using
>> > spin polarization with TETRA is case.in2c. However, with the optimized
>> > structure (as obtained using SP & TETRA) when I apply HSE06 I am not
>> > getting convergence & I need to shift to TEMP. Whether these will give
>> > the correct solution: (1) str optimization with TETRA & (2) apply TEMP
>> > while using HSE06 for simulation of total energy.
>> >
>> > with regards,
>> >
>> > On Tue, 21 Jun 2022 at 17:54,  wrote:
>> >
>> >> For a metal the total energies obtained with TETRA and TEMP will be
>> >> different.
>> >>
>> >> If there is no way to achieve convergence with TETRA, then all
>> >> calculations should be done with TEMP.
>> >>
>> >> On 21.06.2022 14:11, shamik chakrabarti wrote:
>> >>> Dear Wien2k users,
>> >>>
>> >>> We know the total energy/unit cell will be
>> >>> different for two cases with TETRA or TEMP. However, a converged
>> >>> structure obtained using TETRA will be same as obtained with TEMP
>> >> or
>> >>> different?
>> >>>
>> >>> with regards,
>> >>>
>> >>> --
>> >>>
>> >>> Dr. Shamik Chakrabarti
>> >>> Research Fellow
>> >>> Department of Physics
>> >>> Indian Institute of Technology Patna
>> >>> Bihta-801103
>> >>> Patna
>> >>> Bihar, India
>> >>> ___
>> >>> Wien mailing list
>> >>> Wien@zeus.theochem.tuwien.ac.at
>> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >>> SEARCH the MAILING-LIST at:
>> >>>
>> >>
>> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >> ___
>> >> Wien mailing list
>> >> Wien@zeus.theochem.tuwien.ac.at
>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >> SEARCH the MAILING-LIST at:
>> >>
>> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>> > --
>> >
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> > ___
>> > Wien mailing list
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>>
>

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization with TEMP

[shamik chakrabarti]

Thank you so much Prof. Tran, I got it.

With regards,

On Tue, Jun 21, 2022, 18:41  wrote:

> Yes, this should be the most simple procedure to follow: first optimize
> the geometry with PBE and then use HSE06 with TEMP.
>
> Besides, with PBE you can check what is the influence of using TETRA or
> TEMP on the final property that you want to calculate.
>
> On 21.06.2022 14:39, shamik chakrabarti wrote:
> > Dear Dr. Bhamu & Prof. Tran
> >
> >I am getting convergence as long as I am using
> > spin polarization with TETRA is case.in2c. However, with the optimized
> > structure (as obtained using SP & TETRA) when I apply HSE06 I am not
> > getting convergence & I need to shift to TEMP. Whether these will give
> > the correct solution: (1) str optimization with TETRA & (2) apply TEMP
> > while using HSE06 for simulation of total energy.
> >
> > with regards,
> >
> > On Tue, 21 Jun 2022 at 17:54,  wrote:
> >
> >> For a metal the total energies obtained with TETRA and TEMP will be
> >> different.
> >>
> >> If there is no way to achieve convergence with TETRA, then all
> >> calculations should be done with TEMP.
> >>
> >> On 21.06.2022 14:11, shamik chakrabarti wrote:
> >>> Dear Wien2k users,
> >>>
> >>> We know the total energy/unit cell will be
> >>> different for two cases with TETRA or TEMP. However, a converged
> >>> structure obtained using TETRA will be same as obtained with TEMP
> >> or
> >>> different?
> >>>
> >>> with regards,
> >>>
> >>> --
> >>>
> >>> Dr. Shamik Chakrabarti
> >>> Research Fellow
> >>> Department of Physics
> >>> Indian Institute of Technology Patna
> >>> Bihta-801103
> >>> Patna
> >>> Bihar, India
> >>> ___
> >>> Wien mailing list
> >>> Wien@zeus.theochem.tuwien.ac.at
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>> SEARCH the MAILING-LIST at:
> >>>
> >>
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> >>
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> > ___
> > Wien mailing list
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> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
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Re: [Wien] Structure optimization with TEMP

[fabien . tran]

Yes, this should be the most simple procedure to follow: first optimize 
the geometry with PBE and then use HSE06 with TEMP.


Besides, with PBE you can check what is the influence of using TETRA or 
TEMP on the final property that you want to calculate.


On 21.06.2022 14:39, shamik chakrabarti wrote:

Dear Dr. Bhamu & Prof. Tran

   I am getting convergence as long as I am using
spin polarization with TETRA is case.in2c. However, with the optimized
structure (as obtained using SP & TETRA) when I apply HSE06 I am not
getting convergence & I need to shift to TEMP. Whether these will give
the correct solution: (1) str optimization with TETRA & (2) apply TEMP
while using HSE06 for simulation of total energy.

with regards,

On Tue, 21 Jun 2022 at 17:54,  wrote:


For a metal the total energies obtained with TETRA and TEMP will be
different.

If there is no way to achieve convergence with TETRA, then all
calculations should be done with TEMP.

On 21.06.2022 14:11, shamik chakrabarti wrote:

Dear Wien2k users,

We know the total energy/unit cell will be
different for two cases with TETRA or TEMP. However, a converged
structure obtained using TETRA will be same as obtained with TEMP

or

different?

with regards,

--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization with TEMP

[shamik chakrabarti]

Dear Dr. Bhamu & Prof. Tran

   I am getting convergence as long as I am using spin
polarization with TETRA is case.in2c. However, with the optimized structure
(as obtained using SP & TETRA) when I apply HSE06 I am not getting
convergence & I need to shift to TEMP. Whether these will give the correct
solution: (1) str optimization with TETRA & (2) apply TEMP while using
HSE06 for simulation of total energy.

with regards,

On Tue, 21 Jun 2022 at 17:54,  wrote:

> For a metal the total energies obtained with TETRA and TEMP will be
> different.
>
> If there is no way to achieve convergence with TETRA, then all
> calculations should be done with TEMP.
>
> On 21.06.2022 14:11, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> >We know the total energy/unit cell will be
> > different for two cases with TETRA or TEMP. However, a converged
> > structure obtained using TETRA will be same as obtained with TEMP or
> > different?
> >
> > with regards,
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization with TEMP

[fabien . tran]

For a metal the total energies obtained with TETRA and TEMP will be 
different.


If there is no way to achieve convergence with TETRA, then all 
calculations should be done with TEMP.


On 21.06.2022 14:11, shamik chakrabarti wrote:

Dear Wien2k users,

   We know the total energy/unit cell will be
different for two cases with TETRA or TEMP. However, a converged
structure obtained using TETRA will be same as obtained with TEMP or
different?

with regards,

--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Structure optimization with TEMP

[shamik chakrabarti]

Dear Wien2k users,

   We know the total energy/unit cell will be different
for two cases with TETRA or TEMP. However, a converged structure obtained
using TETRA will be same as obtained with TEMP or different?

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of a monoclinic lattice

[shamik chakrabarti]

Dear Prof. Gavin,

  Thank you so much for your elaborated reply. It works.

Thanks once again,

with best regards,


On Sat, 26 Jun 2021 at 19:57, Gavin Abo  wrote:

> I cannot remember for sure, but I think WIEN2k might need you to use
> 14_P21/a spacegroup setting in StructGen.  It looks like your struct file
> in StructGen has 14_P21/c.
>
> Have you perhaps went to:
>
> https://materialsproject.org/materials/mp-7944/#
>
> Click CIF next to Final Structure and click on Symmetrized to download
> NaSb_mp-7944_symmetrized.cif
>
> Then, did you go to:
>
> https://jp-minerals.org/vesta/en/download.html
>
> Download VESTA.
>
> Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif into it.
>
> Click Edit -> Edit Data -> Unit Cell
>
> Select "P 21/a (Unique axis c)"
>
> Click Apply, then click OK
>
> Click File -> Export Data and Save as NaSb.cif
>
> Finally, get NaSb.struct using:
>
> cif2struct NaSb.cif
>
> If you have not done that, maybe give that a try.
>
> That should be because sgroup requires that you use the "14 [P 21/c]
> [unique axis c] [cell choice 1]" setting. The sgroup program uses coded
> names according to the International Tables 1992 [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html
> ].  I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be
> equivalent to "P 21/a (Unique axis c)".
> On 6/26/2021 7:23 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>   I am trying to do ABC & Gamma optimization of a
> monoclinic lattice. At the cif file of the structure, the angle Beta was
> greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
> usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma
> to Beta. I have also alternate b to c & c to b & also y-coordinates to z
> coordinates & z coordinates to y-coordinates. However, with this changed
> struct file when I saved the structure (file attached) the warning is
> coming as " space group is not consistent with cell parameters" & I not
> able to move further.
>
> Any response will be appreciated.
>
> Thanks in advance,
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of a monoclinic lattice

[Gavin Abo]

I cannot remember for sure, but I think WIEN2k might need you to use 
14_P21/a spacegroup setting in StructGen.  It looks like your struct 
file in StructGen has 14_P21/c.


Have you perhaps went to:

https://materialsproject.org/materials/mp-7944/#

Click CIF next to Final Structure and click on Symmetrized to download 
NaSb_mp-7944_symmetrized.cif


Then, did you go to:

https://jp-minerals.org/vesta/en/download.html

Download VESTA.

Then, open VESTA 3.5.7 and drag/drop NaSb_mp-7944_symmetrized.cif into it.

Click Edit -> Edit Data -> Unit Cell

Select "P 21/a (Unique axis c)"

Click Apply, then click OK

Click File -> Export Data and Save as NaSb.cif

Finally, get NaSb.struct using:

cif2struct NaSb.cif

If you have not done that, maybe give that a try.

That should be because sgroup requires that you use the "14 [P 21/c] 
[unique axis c] [cell choice 1]" setting. The sgroup program uses coded 
names according to the International Tables 1992 [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08153.html 
].  I believe "14 [P 21/c] [unique axis c] [cell choice 1]" may be 
equivalent to "P 21/a (Unique axis c)".


On 6/26/2021 7:23 AM, shamik chakrabarti wrote:

Dear Wien2k users,

                          I am trying to do ABC & Gamma optimization 
of a monoclinic lattice. At the cif file of the structure, the angle 
Beta was greater than 90 while Alpha & Gamma were 90 degree. To 
incorporate with the usual formalism of wien 2k I have changed the 
angle Beta to Gamma & Gamma to Beta. I have also alternate b to c & c 
to b & also y-coordinates to z coordinates & z coordinates to 
y-coordinates. However, with this changed struct file when I saved the 
structure (file attached) the warning is coming as " space group is 
not consistent with cell parameters" & I not able to move further.


Any response will be appreciated.

Thanks in advance,

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Structure optimization of a monoclinic lattice

[shamik chakrabarti]

Dear Wien2k users,

  I am trying to do ABC & Gamma optimization of a
monoclinic lattice. At the cif file of the structure, the angle Beta was
greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma
to Beta. I have also alternate b to c & c to b & also y-coordinates to z
coordinates & z coordinates to y-coordinates. However, with this changed
struct file when I saved the structure (file attached) the warning is
coming as " space group is not consistent with cell parameters" & I not
able to move further.

Any response will be appreciated.

Thanks in advance,

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


NaSb_ABC.struct
Description: Binary data
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Re: [Wien] Structure optimization of Beta -Sn

[Peter Blaha]

As far as I know, cif2struct supports only the official names of the 230 
space groups as listed eg. at the Bilbao cryst. server, but not the 
(older ??)  _space_group_name_H-M_altconvention.


For SG # 141 only I41/amd  is supported.

Only for low symmetry SGs with different setting, more than one name is 
supported, eg.

 50, 8,3,'Pban','-P-2zab;-2xb  ', &
 50, 8,3,'Pncb','-P-2xbc;-2yc  ', &
 50, 8,3,'Pcna','-P-2yca;-2za  '/

As far as I know, for parsing the cif files official subroutines from 
IUCR were used, but maybe they have been updated by now or only a subset 
was used or this cif file does not obey the standard.



Am 04.06.2020 um 10:00 schrieb Tran, Fabien:

With your modified cif file, I obtain at the end of init_lapw a struct file 
which has two atoms per cell. Since there is no atoms at the corners, it is 
visually not 100% clear that it is the correct beta-Sn, but I guess it is (?).

I am wondering where the problem with original cif file comes from. From 
cif2struct or a non-conventional format of the cif file? Maybe Peter knows.


From: Wien  on behalf of Xavier Rocquefelte 

Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn

Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)

Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.

Regards

Xavier
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

Thank you so much for your time & suggestions.

with regards,

On Thu, 4 Jun 2020 at 14:55, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> This last input file leads to a correct structure.
>
> Best regards
>
> Xavier
> Le 04/06/2020 à 11:11, shamik chakrabarti a écrit :
>
> Dear Xavier Sir,
>
>   With the modified cif file & origin choice one, I get
> the structure as attached herewith this mail. Kindly let me know if it is
> the structure you are asking for. I am using wien2k 19.1.
>
> with regards
>
> On Thu, 4 Jun 2020 at 13:30, Tran, Fabien 
> wrote:
>
>> With your modified cif file, I obtain at the end of init_lapw a struct
>> file which has two atoms per cell. Since there is no atoms at the corners,
>> it is visually not 100% clear that it is the correct beta-Sn, but I guess
>> it is (?).
>>
>> I am wondering where the problem with original cif file comes from. From
>> cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
>>
>> 
>> From: Wien  on behalf of Xavier
>> Rocquefelte 
>> Sent: Thursday, June 4, 2020 9:28 AM
>> To: wien@zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] Structure optimization of Beta -Sn
>>
>> Indeed, I used the one from VESTA! Yesteray night I was working in
>> parallel ;)
>>
>> Here is the file I previously sent with modification by hand ... the cif
>> format was not totally supported by cif2struct.
>>
>> Regards
>>
>> Xavier
>> ___
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
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> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

This last input file leads to a correct structure.

Best regards

Xavier

Le 04/06/2020 à 11:11, shamik chakrabarti a écrit :

Dear Xavier Sir,

                  With the modified cif file & origin choice one, I 
get the structure as attached herewith this mail. Kindly let me know 
if it is the structure you are asking for. I am using wien2k 19.1.


with regards

On Thu, 4 Jun 2020 at 13:30, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


With your modified cif file, I obtain at the end of init_lapw a
struct file which has two atoms per cell. Since there is no atoms
at the corners, it is visually not 100% clear that it is the
correct beta-Sn, but I guess it is (?).

I am wondering where the problem with original cif file comes
from. From cif2struct or a non-conventional format of the cif
file? Maybe Peter knows.


From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Xavier Rocquefelte mailto:xavier.rocquefe...@univ-rennes1.fr>>
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
    Subject: Re: [Wien] Structure optimization of Beta -Sn

Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)

Here is the file I previously sent with modification by hand ...
the cif
format was not totally supported by cif2struct.

Regards

Xavier
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--

Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier

ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

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Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

  With the modified cif file & origin choice one, I get the
structure as attached herewith this mail. Kindly let me know if it is the
structure you are asking for. I am using wien2k 19.1.

with regards

On Thu, 4 Jun 2020 at 13:30, Tran, Fabien  wrote:

> With your modified cif file, I obtain at the end of init_lapw a struct
> file which has two atoms per cell. Since there is no atoms at the corners,
> it is visually not 100% clear that it is the correct beta-Sn, but I guess
> it is (?).
>
> I am wondering where the problem with original cif file comes from. From
> cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
>
> 
> From: Wien  on behalf of Xavier
> Rocquefelte 
> Sent: Thursday, June 4, 2020 9:28 AM
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Structure optimization of Beta -Sn
>
> Indeed, I used the one from VESTA! Yesteray night I was working in
> parallel ;)
>
> Here is the file I previously sent with modification by hand ... the cif
> format was not totally supported by cif2struct.
>
> Regards
>
> Xavier
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Beta_Sn_final_V.struct
Description: Binary data
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Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

With your modified cif file, I obtain at the end of init_lapw a struct file 
which has two atoms per cell. Since there is no atoms at the corners, it is 
visually not 100% clear that it is the correct beta-Sn, but I guess it is (?).

I am wondering where the problem with original cif file comes from. From 
cif2struct or a non-conventional format of the cif file? Maybe Peter knows.


From: Wien  on behalf of Xavier 
Rocquefelte 
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn

Indeed, I used the one from VESTA! Yesteray night I was working in
parallel ;)

Here is the file I previously sent with modification by hand ... the cif
format was not totally supported by cif2struct.

Regards

Xavier
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Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

I have to remove "s" as you did and rewrite the loop with the symmetry 
operations.


It is a problem with the origin choice!

Regards

Xavier





Le 04/06/2020 à 09:33, Tran, Fabien a écrit :


​Dear Xavier,

Your cif file can be converted to struct, but only if I remove ​"s" as 
suggested by Shamik. I tried with cif2struct from old and new versions 
of cWIEN2k. But, I still get the wrong structure at the end of 
init_lapw (4 equivalent atoms). If I understood correctly, you did not 
have these two problems with your cif file?




*From:* Wien  on behalf of 
Xavier Rocquefelte 

*Sent:* Thursday, June 4, 2020 9:13 AM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn

Dear Fabien

This is strange... Perhaps a conversion problem. Yes I have used the 
following cif file and cif2struct works for me!


Regards

Xavier



Le 04/06/2020 à 09:10, Tran, Fabien a écrit :


Dear Xavier,

I read your email from yesterday, but I thought that his struct 
filewas correct, because I got the same struct file from this cif file:


http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif

But you are right; if I visualize it, I can see that it is not 
beta-Sn. Besides, I can not convert cif to struct other cif files 
like the one that you sent. With cif2struct, I get "unknown space 
group name: I41/amds" and no struct file is generated.


Did cif2struct​ work for you?




*From:* Wien  on behalf of 
Xavier Rocquefelte 

*Sent:* Wednesday, June 3, 2020 11:54 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn

Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid 
multiple answers from the list and many people trying to help you 
without having all the details?



blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1    NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :


Using a RKmax above 7 should not lead to completely wrong results. 
One important point is how the lattice constants a and c 
were varied. In a meaningful way?




*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & 
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw 
& 7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
problem? I am currently going through the literature you have sent..


with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


At first sight you struct file seems ok, but this is difficult
to help you without more details. For instance: Which functional
have you used? Are you keeping the c/a ratio fixed? Have you
looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf 

Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

​Dear Xavier,

Your cif file can be converted to struct, but only if I remove ​"s" as 
suggested by Shamik. I tried with cif2struct from old and new versions of 
cWIEN2k. But, I still get the wrong structure at the end of init_lapw (4 
equivalent atoms). If I understood correctly, you did not have these two 
problems with your cif file?



From: Wien  on behalf of Xavier 
Rocquefelte 
Sent: Thursday, June 4, 2020 9:13 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn


Dear Fabien

This is strange... Perhaps a conversion problem. Yes I have used the following 
cif file and cif2struct works for me!

Regards

Xavier



Le 04/06/2020 à 09:10, Tran, Fabien a écrit :

Dear Xavier,

I read your email from yesterday, but I thought that his struct file was 
correct, because I got the same struct file from this cif file:

http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif

But you are right; if I visualize it, I can see that it is not beta-Sn.  
Besides, I can not convert cif to struct other cif files like the one that you 
sent. With cif2struct, I get "unknown space group name: I41/amds" and no struct 
file is generated.

Did cif2struct​ work for you?




From: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 on behalf of Xavier Rocquefelte 
<mailto:xavier.rocquefe...@univ-rennes1.fr>
Sent: Wednesday, June 3, 2020 11:54 PM
To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Structure optimization of Beta -Sn


Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid multiple 
answers from the list and many people trying to help you without having all the 
details?


blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :

Using a RKmax above 7 should not lead to completely wrong results. One 
important point is how the lattice constants a and c were varied. In a 
meaningful way?



From: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 on behalf of shamik chakrabarti 
<mailto:shamik15041...@gmail.com>
Sent: Wednesday, June 3, 2020 8:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn

Dear Dr. Tran,

  I have used both plain GGA & nlvdw independently & in both 
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do 
you think moving to larger Rmt*Kmax may solve the problem? I am currently going 
through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

At first sight you struct file seems ok, but this is difficult to help you 
without more details. For instance: Which functional have you used? Are you 
keeping the c/a ratio fixed? Have you looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -

Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Indeed, I used the one from VESTA! Yesteray night I was working in 
parallel ;)


Here is the file I previously sent with modification by hand ... the cif 
format was not totally supported by cif2struct.


Regards

Xavier
) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  
All rights reserved.
data_106072-ICSD
_database_code_ICSD 106072
_audit_creation_date 2004-10-01
_audit_update_record 2017-08-01
_chemical_name_common Tin
_chemical_formula_structural Sn
_chemical_formula_sum Sn1
_chemical_name_structure_type Sn(tI4)
_exptl_crystal_density_diffrn 7.29
_diffrn_ambient_temperature 296.
_citation_title

;
X-ray investigation of thermal expansion and atomic thermal vibrations of tin,
indium, and their alloys
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physica Status Solidi B: Basic Solid State Physics' 1981 107 245 253
PSSBBD
loop_
_citation_author_citation_id
_citation_author_name
primary 'Wolcyrz, M.'
primary 'Kubiak, R.'
primary 'Maciejewski, S.'
_cell_length_a 5.8308(2)
_cell_length_b 5.8308(2)
_cell_length_c 3.1810(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 108.15
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'I 41/a m d'
_symmetry_Int_Tables_number 141
loop_

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x+1/2, -y+1/2, z+1/2'
   '-y, x+1/2, z+1/4'
   'y+1/2, -x, z+3/4'
   '-x+1/2, y, -z+3/4'
   'x, -y+1/2, -z+1/4'
   'y+1/2, x+1/2, -z+1/2'
   '-y, -x, -z'
   '-x, -y+1/2, -z+1/4'
   'x+1/2, y, -z+3/4'
   'y, -x, -z'
   '-y+1/2, x+1/2, -z+1/2'
   'x+1/2, -y+1/2, z+1/2'
   '-x, y, z'
   '-y+1/2, -x, z+3/4'
   'y, x+1/2, z+1/4'
   'x+1/2, y+1/2, z+1/2'
   '-x, -y, z'
   '-y+1/2, x, z+3/4'
   'y, -x+1/2, z+1/4'
   '-x, y+1/2, -z+1/4'
   'x+1/2, -y, -z+3/4'
   'y, x, -z'
   '-y+1/2, -x+1/2, -z+1/2'
   '-x+1/2, -y, -z+3/4'
   'x, y+1/2, -z+1/4'
   'y+1/2, -x+1/2, -z+1/2'
   '-y, x, -z'
   'x, -y, z'
   '-x+1/2, y+1/2, z+1/2'
   '-y, -x+1/2, z+1/4'
   'y+1/2, x, z+3/4'

loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sn1 Sn0+ 4 a 0 0 0 . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 Sn0+ 0.0200(2) 0.0200(2) 0.0241(2) 0. 0. 0.
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Re: [Wien] Structure optimization of Beta -Sn

[Dr. K. C. Bhamu]

hii Shamik,

open the cif file in VESTA and then export it again as a cif file. This new
cif file should work.
Regards
Bhamu


On Thu, Jun 4, 2020 at 12:43 PM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Fabien
>
> This is strange... Perhaps a conversion problem. Yes I have used the
> following cif file and cif2struct works for me!
>
> Regards
>
> Xavier
>
>
>
> Le 04/06/2020 à 09:10, Tran, Fabien a écrit :
>
> Dear Xavier,
>
> I read your email from yesterday, but I thought that his struct file was
> correct, because I got the same struct file from this cif file:
>
> http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif
>
> But you are right; if I visualize it, I can see that it is not beta-Sn.
> Besides, I can not convert cif to struct other cif files like the one that
> you sent. With cif2struct, I get "unknown space group name: I41/amds" and
> no struct file is generated.
>
> Did cif2struct work for you?
>
>
>
> --
> *From:* Wien 
>  on behalf of Xavier Rocquefelte
>  
> *Sent:* Wednesday, June 3, 2020 11:54 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
>
> Dear Fabien,
>
> I explained to Shamik that the structure he was using was not correct.
>
> I also sent cif and struct file.
>
> See below a proper case.struct file.
>
> Shamik could you please send email only to the wienlist to avoid multiple
> answers from the list and many people trying to help you without having all
> the details?
>
>
> blebleble
> B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
> MODE OF CALC=RELA unit=bohr
>  11.019938 11.019938  6.011975 90.00 90.00 90.00
> ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
>   MULT= 2  ISPLIT=-2
>1: X=0. Y=0.2500 Z=0.3750
> Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   16  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
> -1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>2
>  0-1 0 0.2500
>  1 0 0 0.7500
>  0 0 1 0.2500
>3
>  0 1 0 0.2500
> -1 0 0 0.2500
>  0 0 1 0.7500
>4
> -1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>5
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>6
>  0 1 0 0.2500
>  1 0 0 0.7500
>  0 0-1 0.2500
>7
>  0-1 0 0.2500
> -1 0 0 0.2500
>  0 0-1 0.7500
>8
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>9
>  1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>   10
>  0 1 0 0.7500
> -1 0 0 0.2500
>  0 0-1 0.7500
>   11
>  0-1 0 0.7500
>  1 0 0 0.7500
>  0 0-1 0.2500
>   12
>  1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>   13
> -1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   14
>  0-1 0 0.7500
> -1 0 0 0.2500
>  0 0 1 0.7500
>   15
>  0 1 0 0.7500
>  1 0 0 0.7500
>  0 0 1 0.2500
>   16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> --
> *From:* Wien 
>  on behalf of shamik chakrabarti
>  
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
>   I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
> currently going through the literature you have sent..
>
> with regards,
>
> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
> wrote:
>
>> At first sight you struct file seems ok, but this is difficult to help
>> you without more details. For instance: Which functional have you used? Are
>> you keeping the c/a ratio fixed? Have you looked into the literature:
>>
>> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik 

Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Dr. Tran,
  You have to remove the "s" from  "I41/amds" & then
you will get the struct. However, the struct file is always giving 4
equivalent atoms/unit cell.

with regards,

On Thu, 4 Jun 2020 at 12:40, Tran, Fabien  wrote:

> Dear Xavier,
>
> I read your email from yesterday, but I thought that his struct file was
> correct, because I got the same struct file from this cif file:
>
> http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif
>
> But you are right; if I visualize it, I can see that it is not beta-Sn.
> Besides, I can not convert cif to struct other cif files like the one that
> you sent. With cif2struct, I get "unknown space group name: I41/amds" and
> no struct file is generated.
>
> Did cif2struct​ work for you?
>
>
>
> --
> *From:* Wien  on behalf of
> Xavier Rocquefelte 
> *Sent:* Wednesday, June 3, 2020 11:54 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
>
> Dear Fabien,
>
> I explained to Shamik that the structure he was using was not correct.
>
> I also sent cif and struct file.
>
> See below a proper case.struct file.
>
> Shamik could you please send email only to the wienlist to avoid multiple
> answers from the list and many people trying to help you without having all
> the details?
>
>
> blebleble
> B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
> MODE OF CALC=RELA unit=bohr
>  11.019938 11.019938  6.011975 90.00 90.00 90.00
> ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
>   MULT= 2  ISPLIT=-2
>1: X=0. Y=0.2500 Z=0.3750
> Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   16  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
> -1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>2
>  0-1 0 0.2500
>  1 0 0 0.7500
>  0 0 1 0.2500
>3
>  0 1 0 0.2500
> -1 0 0 0.2500
>  0 0 1 0.7500
>4
> -1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>5
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>6
>  0 1 0 0.2500
>  1 0 0 0.7500
>  0 0-1 0.2500
>7
>  0-1 0 0.2500
> -1 0 0 0.2500
>  0 0-1 0.7500
>8
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>9
>  1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>   10
>  0 1 0 0.7500
> -1 0 0 0.2500
>  0 0-1 0.7500
>   11
>  0-1 0 0.7500
>  1 0 0 0.7500
>  0 0-1 0.2500
>   12
>  1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>   13
> -1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   14
>  0-1 0 0.7500
> -1 0 0 0.2500
>  0 0 1 0.7500
>   15
>  0 1 0 0.7500
>  1 0 0 0.7500
>  0 0 1 0.2500
>   16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> --
> *From:* Wien 
>  on behalf of shamik chakrabarti
>  
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
>   I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
> currently going through the literature you have sent..
>
> with regards,
>
> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
> wrote:
>
>> At first sight you struct file seems ok, but this is difficult to help
>> you without more details. For instance: Which functional have you used? Are
>> you keeping the c/a ratio fixed? Have you looked into the literature:
>>
>> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Wednesday, June 3, 2020 8:06 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Structure optimization of Beta -Sn
>>
>> Dear wi

Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Dear Fabien

This is strange... Perhaps a conversion problem. Yes I have used the 
following cif file and cif2struct works for me!


Regards

Xavier



Le 04/06/2020 à 09:10, Tran, Fabien a écrit :


Dear Xavier,

I read your email from yesterday, but I thought that his struct 
filewas correct, because I got the same struct file from this cif file:


http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif

But you are right; if I visualize it, I can see that it is not 
beta-Sn.  Besides, I can not convert cif to struct other cif files 
like the one that you sent. With cif2struct, I get "unknown space 
group name: I41/amds" and no struct file is generated.


Did cif2struct​ work for you?




*From:* Wien  on behalf of 
Xavier Rocquefelte 

*Sent:* Wednesday, June 3, 2020 11:54 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Structure optimization of Beta -Sn

Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid 
multiple answers from the list and many people trying to help you 
without having all the details?



blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1    NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :


Using a RKmax above 7 should not lead to completely wrong results. 
One important point is how the lattice constants a and c were varied. 
In a meaningful way?




*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & 
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw 
& 7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
problem? I am currently going through the literature you have sent..


with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


At first sight you struct file seems ok, but this is difficult to
help you without more details. For instance: Which functional
have you used? Are you keeping the c/a ratio fixed? Have you
looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
    *Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,

                                 I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of the
volume there is no sign of energy minima. I am attaching the
struct file herewith this mail for your consideration.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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Wien@

Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xacier Sir,

   Thank you for your precious time to solve my problem.
The problem I was having, is that after doing cif2struct I am
always getting the struct file attached herewith. Please advise me the
needful.

with regards,

On Thu, 4 Jun 2020 at 12:28, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Shamik
>
> I will do as I do with my colleagues who are learning how to use WIEN2k ;)
>
> Use the cif file I previously sent. If you directory is named Beta-Sn,
> rename the cif file Beta-Sn.cif.
>
> Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will
> generate Beta-Sn.struct
>
> Then initialize the calculation and read carefully what WIEN2k is saying.
>
> You will see this message when doing sgroup:
>
>  >   sgroup(08:56:30) 0.000u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w
>Names of point group: -4m2   -4m2   D2d
> warning: !!! Struct file is not consistent with space group found.
> Number and name of space group: 141 (I 41/a m d) [origin choice 2]
> warning: !!! Struct file is not consistent with space group found.
> -> check in  TT.outputsgroup  for proper symmetry, compare
> with your struct file and later with  TT.outputs
> sgroup has also produced a new struct file based on your old one.
> If you see warnings above, consider to use the newly generated
> struct file, which you can view (edit) now.
> -> continue with symmetry (old case.struct) or use/edit
> TT.struct_sgroup ? (c/e)
> e
>
> You see that WIEN2k is not happy with this setting and more specifically
> WIEN2k has only one origin choice for this space group (the second one)
> while the structure I sent you and the one you were using is based on
> the origin choice 1. But WIEN2k helps you and proposes to generate the
> structure file with the origin choice 2.
>
> Thus you must use the new file.
>
> e
> -> Do you want to use the new struct file  ? (y/n)
> y
>   next is nn
>  >   nn(08:57:51)  specify nn-bondlength factor: (usually=2) [and
> optionally dlimit, dstmax (about
>1.d-5, 20)]
> 2
>   DSTMAX:   22.004768372
>   iix,iiy,iiz   5   5   5 55.09969
> 55.0996930.059875000
>   NAMED ATOM: Sn1   Z changed to IATNR+999 to determine equivalency
>
>  ATOM  1  Sn1ATOM  1  Sn1
>   RMT(  1)=2.5 AND RMT(  1)=2.5
>   SUMS TO 5.0  LT.  NN-DIST= 5.71128
> NN ENDS
> 0.004u 0.000s 0:01.51 0.0%0+0k 0+32io 0pf+0w
> -> check in  TT.outputnn  for overlapping spheres,
> coordination and nearest neighbor distances
> -> continue with sgroup or edit the TT.struct file (c/e)
> c
>   next is sgroup
>  >   sgroup(08:58:02) 0.000u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w
>Names of point group: -4m2   -4m2   D2d
> Number and name of space group: 141 (I 41/a m d) [origin choice 2]
> -> check in  TT.outputsgroup  for proper symmetry, compare
> with your struct file and later with  TT.outputs
> sgroup has also produced a new struct file based on your old one.
> If you see warnings above, consider to use the newly generated
> struct file, which you can view (edit) now.
> -> continue with symmetry (old case.struct) or use/edit
> TT.struct_sgroup ? (c/e)
> c
>
> And as you can see you have no more warnings.
>
> Best regards,
>
> Xavier
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Beta_Sn_struct.struct
Description: Binary data
___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

Dear Xavier,

I read your email from yesterday, but I thought that his struct file was 
correct, because I got the same struct file from this cif file:

http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif=cif

But you are right; if I visualize it, I can see that it is not beta-Sn.  
Besides, I can not convert cif to struct other cif files like the one that you 
sent. With cif2struct, I get "unknown space group name: I41/amds" and no struct 
file is generated.

Did cif2struct​ work for you?




From: Wien  on behalf of Xavier 
Rocquefelte 
Sent: Wednesday, June 3, 2020 11:54 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Structure optimization of Beta -Sn


Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid multiple 
answers from the list and many people trying to help you without having all the 
details?


blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :

Using a RKmax above 7 should not lead to completely wrong results. One 
important point is how the lattice constants a and c were varied. In a 
meaningful way?



From: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 on behalf of shamik chakrabarti 
<mailto:shamik15041...@gmail.com>
Sent: Wednesday, June 3, 2020 8:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn

Dear Dr. Tran,

  I have used both plain GGA & nlvdw independently & in both 
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do 
you think moving to larger Rmt*Kmax may solve the problem? I am currently going 
through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

At first sight you struct file seems ok, but this is difficult to help you 
without more details. For instance: Which functional have you used? Are you 
keeping the c/a ratio fixed? Have you looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn

Dear wien2k users,

 I am trying to optimize the structure of Beta 
- Sn. However, even after 20% increment of the volume there is no sign of 
energy minima. I am attaching the struct file herewith this mail for your 
consideration.

Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Dear Shamik

I will do as I do with my colleagues who are learning how to use WIEN2k ;)

Use the cif file I previously sent. If you directory is named Beta-Sn, 
rename the cif file Beta-Sn.cif.


Then use cif2struct in this way: cif2struct Beta-Sn.cif. It will 
generate Beta-Sn.struct


Then initialize the calculation and read carefully what WIEN2k is saying.

You will see this message when doing sgroup:

>   sgroup    (08:56:30) 0.000u 0.000s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
  Names of point group: -4m2   -4m2   D2d
warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 141 (I 41/a m d) [origin choice 2]
warning: !!! Struct file is not consistent with space group found.
-> check in  TT.outputsgroup  for proper symmetry, compare
   with your struct file and later with  TT.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 
TT.struct_sgroup ? (c/e)

e

You see that WIEN2k is not happy with this setting and more specifically 
WIEN2k has only one origin choice for this space group (the second one) 
while the structure I sent you and the one you were using is based on 
the origin choice 1. But WIEN2k helps you and proposes to generate the 
structure file with the origin choice 2.


Thus you must use the new file.

e
-> Do you want to use the new struct file  ? (y/n)
y
 next is nn
>   nn    (08:57:51)  specify nn-bondlength factor: (usually=2) [and 
optionally dlimit, dstmax (about

  1.d-5, 20)]
2
 DSTMAX:   22.004768372
 iix,iiy,iiz   5   5   5 55.09969
   55.09969    30.059875000
 NAMED ATOM: Sn1   Z changed to IATNR+999 to determine equivalency

    ATOM  1  Sn1    ATOM  1  Sn1
 RMT(  1)=2.5 AND RMT(  1)=2.5
 SUMS TO 5.0  LT.  NN-DIST= 5.71128
NN ENDS
0.004u 0.000s 0:01.51 0.0%    0+0k 0+32io 0pf+0w
-> check in  TT.outputnn  for overlapping spheres,
   coordination and nearest neighbor distances
-> continue with sgroup or edit the TT.struct file (c/e)
c
 next is sgroup
>   sgroup    (08:58:02) 0.000u 0.000s 0:00.00 0.0%    0+0k 0+8io 0pf+0w
  Names of point group: -4m2   -4m2   D2d
Number and name of space group: 141 (I 41/a m d) [origin choice 2]
-> check in  TT.outputsgroup  for proper symmetry, compare
   with your struct file and later with  TT.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 
TT.struct_sgroup ? (c/e)

c

And as you can see you have no more warnings.

Best regards,

Xavier

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Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

  I have a request. Could you please send me the struct
file in case.struct format as an attached file to this mail.

with kind regards,

On Thu, 4 Jun 2020 at 11:43, shamik chakrabarti 
wrote:

> Dear Xavier Sir,
>
>Please excuse me to resolve a confusion. I have not
> sent any mail to anybody's personal mail & has sent the mail only to the
> wien2k mailing list. Dr. Tran answers my query as he was the first one to
> answer my query through a mail sent to the mailing list only.
>
> with regards,
>
> On Thu, 4 Jun 2020 at 11:15, shamik chakrabarti 
> wrote:
>
>> Dear Xavier Sir,
>>
>>   Thank you so much for your suggestions. I will
>> strictly follow it.
>>
>> with kind regards,
>>
>> On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <
>> xavier.rocquefe...@univ-rennes1.fr> wrote:
>>
>>> Here is a cif file. You can see that Sn is on a Wyckoff position 4a,
>>> which means that you have 4 equivalent positions in the space group I 41/a
>>> m d.
>>>
>>> In WIEN2k, it leads to a case.struct file having only 2 equivalent
>>> positions, because only the positions in the primitive cell are shown in
>>> the case.struct file and here the cell is body-centered (I).
>>>
>>>
>>> The fact that you have 4 equivalent position in the case.struct file you
>>> sent to the list is clearly an indication that the structure is not
>>> correct.
>>>
>>> In addition, when starting a calculation you should first check the bond
>>> distances from the litterature, which is about 3.02 angtström for Sn-Sn.
>>> More precisely one tin is surrounded by 4 tin atoms with the same Sn-Sn
>>> distance.
>>>
>>>
>>> In the structure you sent to the list the Sn-Sn distances were 2.2
>>> angström!!! It is too small for such an element. It is why the geometry
>>> optimization goes wrong. Thus, the first thing to due before doing
>>> "run_lapw" is to check your data. To do so, you must check carefully:
>>>
>>>
>>> - case.outputnn --> bond distances and coordination
>>>
>>> - case.outputs  --> point group for each inequivalent atoms
>>>
>>> ...
>>>
>>>
>>> Regards
>>>
>>> Xavier
>>>
>>>
>>>
>>>
>>>
>>>
>>> Le 03/06/2020 à 23:54, Xavier Rocquefelte a écrit :
>>>
>>> Dear Fabien,
>>>
>>> I explained to Shamik that the structure he was using was not correct.
>>>
>>> I also sent cif and struct file.
>>>
>>> See below a proper case.struct file.
>>>
>>> Shamik could you please send email only to the wienlist to avoid
>>> multiple answers from the list and many people trying to help you without
>>> having all the details?
>>>
>>>
>>> blebleble
>>> B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
>>> MODE OF CALC=RELA unit=bohr
>>>  11.019938 11.019938  6.011975 90.00 90.00 90.00
>>> ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
>>>   MULT= 2  ISPLIT=-2
>>>1: X=0. Y=0.2500 Z=0.3750
>>> Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
>>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>>  0.000 1.000 0.000
>>>  0.000 0.000 1.000
>>>   16  NUMBER OF SYMMETRY OPERATIONS
>>>  1 0 0 0.
>>>  0 1 0 0.
>>>  0 0 1 0.
>>>1
>>> -1 0 0 0.5000
>>>  0-1 0 0.
>>>  0 0 1 0.5000
>>>2
>>>  0-1 0 0.2500
>>>  1 0 0 0.7500
>>>  0 0 1 0.2500
>>>3
>>>  0 1 0 0.2500
>>> -1 0 0 0.2500
>>>  0 0 1 0.7500
>>>4
>>> -1 0 0 0.5000
>>>  0 1 0 0.
>>>  0 0-1 0.5000
>>>5
>>>  1 0 0 0.
>>>  0-1 0 0.
>>>  0 0-1 0.
>>>6
>>>  0 1 0 0.2500
>>>  1 0 0 0.7500
>>>  0 0-1 0.2500
>>>7
>>>  0-1 0 0.2500
>>> -1 0 0 0.2500
>>>  0 0-1 0.7500
>>>8
>>> -1 0 0 0.
>>>  0-1 0 0.
>>>  0 0-1 0.
>>>9
>>>  1 0 0 0.5000
>>>  

Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

   Please excuse me to resolve a confusion. I have not
sent any mail to anybody's personal mail & has sent the mail only to the
wien2k mailing list. Dr. Tran answers my query as he was the first one to
answer my query through a mail sent to the mailing list only.

with regards,

On Thu, 4 Jun 2020 at 11:15, shamik chakrabarti 
wrote:

> Dear Xavier Sir,
>
>   Thank you so much for your suggestions. I will
> strictly follow it.
>
> with kind regards,
>
> On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr> wrote:
>
>> Here is a cif file. You can see that Sn is on a Wyckoff position 4a,
>> which means that you have 4 equivalent positions in the space group I 41/a
>> m d.
>>
>> In WIEN2k, it leads to a case.struct file having only 2 equivalent
>> positions, because only the positions in the primitive cell are shown in
>> the case.struct file and here the cell is body-centered (I).
>>
>>
>> The fact that you have 4 equivalent position in the case.struct file you
>> sent to the list is clearly an indication that the structure is not
>> correct.
>>
>> In addition, when starting a calculation you should first check the bond
>> distances from the litterature, which is about 3.02 angtström for Sn-Sn.
>> More precisely one tin is surrounded by 4 tin atoms with the same Sn-Sn
>> distance.
>>
>>
>> In the structure you sent to the list the Sn-Sn distances were 2.2
>> angström!!! It is too small for such an element. It is why the geometry
>> optimization goes wrong. Thus, the first thing to due before doing
>> "run_lapw" is to check your data. To do so, you must check carefully:
>>
>>
>> - case.outputnn --> bond distances and coordination
>>
>> - case.outputs  --> point group for each inequivalent atoms
>>
>> ...
>>
>>
>> Regards
>>
>> Xavier
>>
>>
>>
>>
>>
>>
>> Le 03/06/2020 à 23:54, Xavier Rocquefelte a écrit :
>>
>> Dear Fabien,
>>
>> I explained to Shamik that the structure he was using was not correct.
>>
>> I also sent cif and struct file.
>>
>> See below a proper case.struct file.
>>
>> Shamik could you please send email only to the wienlist to avoid multiple
>> answers from the list and many people trying to help you without having all
>> the details?
>>
>>
>> blebleble
>> B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
>> MODE OF CALC=RELA unit=bohr
>>  11.019938 11.019938  6.011975 90.00 90.00 90.00
>> ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
>>   MULT= 2  ISPLIT=-2
>>1: X=0. Y=0.2500 Z=0.3750
>> Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>   16  NUMBER OF SYMMETRY OPERATIONS
>>  1 0 0 0.
>>  0 1 0 0.
>>  0 0 1 0.
>>1
>> -1 0 0 0.5000
>>  0-1 0 0.
>>  0 0 1 0.5000
>>2
>>  0-1 0 0.2500
>>  1 0 0 0.7500
>>  0 0 1 0.2500
>>3
>>  0 1 0 0.2500
>> -1 0 0 0.2500
>>  0 0 1 0.7500
>>4
>> -1 0 0 0.5000
>>  0 1 0 0.
>>  0 0-1 0.5000
>>5
>>  1 0 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>6
>>  0 1 0 0.2500
>>  1 0 0 0.7500
>>  0 0-1 0.2500
>>7
>>  0-1 0 0.2500
>> -1 0 0 0.2500
>>  0 0-1 0.7500
>>8
>> -1 0 0 0.
>>  0-1 0 0.
>>  0 0-1 0.
>>9
>>  1 0 0 0.5000
>>  0 1 0 0.
>>  0 0-1 0.5000
>>   10
>>  0 1 0 0.7500
>> -1 0 0 0.2500
>>  0 0-1 0.7500
>>   11
>>  0-1 0 0.7500
>>  1 0 0 0.7500
>>  0 0-1 0.2500
>>   12
>>  1 0 0 0.5000
>>  0-1 0 0.
>>  0 0 1 0.5000
>>   13
>> -1 0 0 0.
>>  0 1 0 0.
>>  0 0 1 0.
>>   14
>>  0-1 0 0.7500
>> -1 0 0 0.2500
>>  0 0 1 0.7500
>>   15
>>  0 1 0 0.7500
>>  1 0 0 0.7500
>>  0 0 1 0.2500
>>   16
>>
>>
>>
>>
>>
>> Le 03/06/2020 à 21:38, Tran, Fabien a é

Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Xavier Sir,

  Thank you so much for your suggestions. I will
strictly follow it.

with kind regards,

On Thu, 4 Jun 2020 at 03:39, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Here is a cif file. You can see that Sn is on a Wyckoff position 4a, which
> means that you have 4 equivalent positions in the space group I 41/a m d.
>
> In WIEN2k, it leads to a case.struct file having only 2 equivalent
> positions, because only the positions in the primitive cell are shown in
> the case.struct file and here the cell is body-centered (I).
>
>
> The fact that you have 4 equivalent position in the case.struct file you
> sent to the list is clearly an indication that the structure is not
> correct.
>
> In addition, when starting a calculation you should first check the bond
> distances from the litterature, which is about 3.02 angtström for Sn-Sn.
> More precisely one tin is surrounded by 4 tin atoms with the same Sn-Sn
> distance.
>
>
> In the structure you sent to the list the Sn-Sn distances were 2.2
> angström!!! It is too small for such an element. It is why the geometry
> optimization goes wrong. Thus, the first thing to due before doing
> "run_lapw" is to check your data. To do so, you must check carefully:
>
>
> - case.outputnn --> bond distances and coordination
>
> - case.outputs  --> point group for each inequivalent atoms
>
> ...
>
>
> Regards
>
> Xavier
>
>
>
>
>
>
> Le 03/06/2020 à 23:54, Xavier Rocquefelte a écrit :
>
> Dear Fabien,
>
> I explained to Shamik that the structure he was using was not correct.
>
> I also sent cif and struct file.
>
> See below a proper case.struct file.
>
> Shamik could you please send email only to the wienlist to avoid multiple
> answers from the list and many people trying to help you without having all
> the details?
>
>
> blebleble
> B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
> MODE OF CALC=RELA unit=bohr
>  11.019938 11.019938  6.011975 90.00 90.00 90.00
> ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
>   MULT= 2  ISPLIT=-2
>1: X=0. Y=0.2500 Z=0.3750
> Sn1NPT=  781  R0=.1 RMT= 2.5 Z:  50.
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   16  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>1
> -1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>2
>  0-1 0 0.2500
>  1 0 0 0.7500
>  0 0 1 0.2500
>3
>  0 1 0 0.2500
> -1 0 0 0.2500
>  0 0 1 0.7500
>4
> -1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>5
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>6
>  0 1 0 0.2500
>  1 0 0 0.7500
>  0 0-1 0.2500
>7
>  0-1 0 0.2500
> -1 0 0 0.2500
>  0 0-1 0.7500
>8
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>9
>  1 0 0 0.5000
>  0 1 0 0.
>  0 0-1 0.5000
>   10
>  0 1 0 0.7500
> -1 0 0 0.2500
>  0 0-1 0.7500
>   11
>  0-1 0 0.7500
>  1 0 0 0.7500
>  0 0-1 0.2500
>   12
>  1 0 0 0.5000
>  0-1 0 0.
>  0 0 1 0.5000
>   13
> -1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   14
>  0-1 0 0.7500
> -1 0 0 0.2500
>  0 0 1 0.7500
>   15
>  0 1 0 0.7500
>  1 0 0 0.7500
>  0 0 1 0.2500
>   16
>
>
>
>
>
> Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> --
> *From:* Wien 
>  on behalf of shamik chakrabarti
>  
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
>   I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
> currently going through the literature you have sent..
>
> with regards,
>
> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
> wrote:
>
>> At first sight you struct file seems ok, but this is difficult to help
>> you without more detai

Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Here is a cif file. You can see that Sn is on a Wyckoff position 4a, 
which means that you have 4 equivalent positions in the space group I 
41/a m d.


In WIEN2k, it leads to a case.struct file having only 2 equivalent 
positions, because only the positions in the primitive cell are shown in 
the case.struct file and here the cell is body-centered (I).



The fact that you have 4 equivalent position in the case.struct file you 
sent to the list is clearly an indication that the structure is not 
correct.


In addition, when starting a calculation you should first check the bond 
distances from the litterature, which is about 3.02 angtström for Sn-Sn. 
More precisely one tin is surrounded by 4 tin atoms with the same Sn-Sn 
distance.



In the structure you sent to the list the Sn-Sn distances were 2.2 
angström!!! It is too small for such an element. It is why the geometry 
optimization goes wrong. Thus, the first thing to due before doing 
"run_lapw" is to check your data. To do so, you must check carefully:



- case.outputnn --> bond distances and coordination

- case.outputs  --> point group for each inequivalent atoms

...


Regards

Xavier






Le 03/06/2020 à 23:54, Xavier Rocquefelte a écrit :


Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid 
multiple answers from the list and many people trying to help you 
without having all the details?



blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1    NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :


Using a RKmax above 7 should not lead to completely wrong results. 
One important point is how the lattice constants a and c were varied. 
In a meaningful way?




*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & 
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw 
& 7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
problem? I am currently going through the literature you have sent..


with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


At first sight you struct file seems ok, but this is difficult to
help you without more details. For instance: Which functional
have you used? Are you keeping the c/a ratio fixed? Have you
looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,

                                 I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of the
volume there is no sign of energy minima. I am attaching the
struct file herewith this mail for your consideration.

Looking forward to hearing from you.

with regards,

Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid 
multiple answers from the list and many people trying to help you 
without having all the details?



blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
 11.019938 11.019938  6.011975 90.00 90.00 90.00
ATOM   1: X=0.5000 Y=0.2500 Z=0.1250
  MULT= 2  ISPLIT=-2
   1: X=0. Y=0.2500 Z=0.3750
Sn1    NPT=  781  R0=.1 RMT= 2.5 Z:  50.
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.2500
 1 0 0 0.7500
 0 0 1 0.2500
   3
 0 1 0 0.2500
-1 0 0 0.2500
 0 0 1 0.7500
   4
-1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   5
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   6
 0 1 0 0.2500
 1 0 0 0.7500
 0 0-1 0.2500
   7
 0-1 0 0.2500
-1 0 0 0.2500
 0 0-1 0.7500
   8
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
  10
 0 1 0 0.7500
-1 0 0 0.2500
 0 0-1 0.7500
  11
 0-1 0 0.7500
 1 0 0 0.7500
 0 0-1 0.2500
  12
 1 0 0 0.5000
 0-1 0 0.
 0 0 1 0.5000
  13
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0-1 0 0.7500
-1 0 0 0.2500
 0 0 1 0.7500
  15
 0 1 0 0.7500
 1 0 0 0.7500
 0 0 1 0.2500
  16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :


Using a RKmax above 7 should not lead to completely wrong results. 
One important point is how the lattice constants a and c were varied. 
In a meaningful way?




*From:* Wien  on behalf of 
shamik chakrabarti 

*Sent:* Wednesday, June 3, 2020 8:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Structure optimization of Beta -Sn
Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & 
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 
7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
problem? I am currently going through the literature you have sent..


with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


At first sight you struct file seems ok, but this is difficult to
help you without more details. For instance: Which functional have
you used? Are you keeping the c/a ratio fixed? Have you looked
into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,

                                 I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of the
volume there is no sign of energy minima. I am attaching the
struct file herewith this mail for your consideration.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Univ Rennes - CNRS - UMR6226, France
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ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.or

Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

A suggestion is to put in the struct file the PBE lattice constant?s from the 
paper (after conversion in bohr), and then use option [5] of "x optimize". If 
you do not see some minimum (use only PBE without vdW), then something else is 
wrong in your files.



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, June 3, 2020 9:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn

I have used change in volume with a:b:c = constant as a primary optimization. 
After optimization of volume I will move to c/a variation with constant volume 
for tetragonal lattice

On Thu, 4 Jun 2020 at 01:08, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

Using a RKmax above 7 should not lead to completely wrong results. One 
important point is how the lattice constants a and c were varied. In a 
meaningful way?



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, June 3, 2020 8:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn

Dear Dr. Tran,

  I have used both plain GGA & nlvdw independently & in both 
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do 
you think moving to larger Rmt*Kmax may solve the problem? I am currently going 
through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

At first sight you struct file seems ok, but this is difficult to help you 
without more details. For instance: Which functional have you used? Are you 
keeping the c/a ratio fixed? Have you looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn

Dear wien2k users,

 I am trying to optimize the structure of Beta 
- Sn. However, even after 20% increment of the volume there is no sign of 
energy minima. I am attaching the struct file herewith this mail for your 
consideration.

Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

I have used change in volume with a:b:c = constant as a
primary optimization. After optimization of volume I will move to c/a
variation with constant volume for tetragonal lattice

On Thu, 4 Jun 2020 at 01:08, Tran, Fabien  wrote:

> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> Dear Dr. Tran,
>
>   I have used both plain GGA & nlvdw independently & in
> both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
> GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
> currently going through the literature you have sent..
>
> with regards,
>
> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
> wrote:
>
>> At first sight you struct file seems ok, but this is difficult to help
>> you without more details. For instance: Which functional have you used? Are
>> you keeping the c/a ratio fixed? Have you looked into the literature:
>>
>> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>>
>>
>> --
>> *From:* Wien  on behalf of
>> shamik chakrabarti 
>> *Sent:* Wednesday, June 3, 2020 8:06 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Structure optimization of Beta -Sn
>>
>> Dear wien2k users,
>>
>>  I am trying to optimize the structure of
>> Beta - Sn. However, even after 20% increment of the volume there is no sign
>> of energy minima. I am attaching the struct file herewith this mail
>> for your consideration.
>>
>> Looking forward to hearing from you.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

Using a RKmax above 7 should not lead to completely wrong results. One 
important point is how the lattice constants a and c were varied. In a 
meaningful way?



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, June 3, 2020 8:40 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Structure optimization of Beta -Sn

Dear Dr. Tran,

  I have used both plain GGA & nlvdw independently & in both 
cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for GGA. Do 
you think moving to larger Rmt*Kmax may solve the problem? I am currently going 
through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:

At first sight you struct file seems ok, but this is difficult to help you 
without more details. For instance: Which functional have you used? Are you 
keeping the c/a ratio fixed? Have you looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn

Dear wien2k users,

 I am trying to optimize the structure of Beta 
- Sn. However, even after 20% increment of the volume there is no sign of 
energy minima. I am attaching the struct file herewith this mail for your 
consideration.

Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Your structure file seems to be not correct!

You should have only one inequivalent position and the space group is I 
41/a m d.


Here is the structure:

http://som.web.cmu.edu/structures/S018-beta-Sn.html


Le 03/06/2020 à 20:40, shamik chakrabarti a écrit :

Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & 
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 
7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
problem? I am currently going through the literature you have sent..


with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <mailto:fabien.t...@tuwien.ac.at>> wrote:


At first sight you struct file seems ok, but this is difficult to
help you without more details. For instance: Which functional have
you used? Are you keeping the c/a ratio fixed? Have you looked
into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,

                                 I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of the
volume there is no sign of energy minima. I am attaching the
struct file herewith this mail for your consideration.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--

Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier

ICAMM2019 : VASP Workshop and International Materials Modelling Conf
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icamm2019.sciencesconf.org  : Registration opening soon, see you there!

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Re: [Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Dr. Tran,

  I have used both plain GGA & nlvdw independently & in
both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
currently going through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien  wrote:

> At first sight you struct file seems ok, but this is difficult to help you
> without more details. For instance: Which functional have you used? Are you
> keeping the c/a ratio fixed? Have you looked into the literature:
>
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
> --
> *From:* Wien  on behalf of
> shamik chakrabarti 
> *Sent:* Wednesday, June 3, 2020 8:06 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Structure optimization of Beta -Sn
>
> Dear wien2k users,
>
>  I am trying to optimize the structure of
> Beta - Sn. However, even after 20% increment of the volume there is no sign
> of energy minima. I am attaching the struct file herewith this mail
> for your consideration.
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization of Beta -Sn

[Tran, Fabien]

At first sight you struct file seems ok, but this is difficult to help you 
without more details. For instance: Which functional have you used? Are you 
keeping the c/a ratio fixed? Have you looked into the literature:

https://aip.scitation.org/doi/abs/10.1063/1.4948434



From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, June 3, 2020 8:06 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Structure optimization of Beta -Sn

Dear wien2k users,

 I am trying to optimize the structure of Beta 
- Sn. However, even after 20% increment of the volume there is no sign of 
energy minima. I am attaching the struct file herewith this mail for your 
consideration.

Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear wien2k users,

 I am trying to optimize the structure of
Beta - Sn. However, even after 20% increment of the volume there is no sign
of energy minima. I am attaching the struct file herewith this mail
for your consideration.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


beta_Sn_V_initial.struct
Description: Binary data
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Re: [Wien] Structure optimization of spinel

[delamora]

The spinel structure has AB2O4
There are many issues; If you dope, then you would replace some atoms by 
others, there you break the symmetry, no longer Fd-3m
This new atoms have a different size the position of the atoms and the cell 
parameters would also change.

Pablo

Dear Wien2k users,

  We are trying to simulate two spinel materials viz, ABCO4 
and AECO4. Both the spinels are cubic having Fd3m space group symmetry. Our 
query is, if we form a material AB(1-x)ExCO4, whether that would also be cubic 
or we have to optimize the geometry by successively operating volume, c/a and 
b/a and force optimization?

Waiting for your response eagerly.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Structure optimization of spinel

[shamik chakrabarti]

Dear Wien2k users,

  We are trying to simulate two spinel materials viz,
ABCO4 and AECO4. Both the spinels are cubic having Fd3m space group
symmetry. Our query is, if we form a material AB(1-x)ExCO4, whether that *would
also be cubic* or we have to optimize the geometry by successively
operating volume, c/a and b/a and force optimization?

Waiting for your response eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Structure optimization

[Lukasz Plucinski]

Dear Profs. Blaha and Marks,

Thank you for your comments, it helps.

I indeed made a mistake of starting with asymmetric slab - first I did 
Fe atom only on one side of MgO, relaxed it, and then added another Fe 
atom on the other side of MgO. When starting with symmetric Fe/MgO/Fe 
slab things behave as expected. I wanted to check if there is much 
difference between having Fe atom on one or on both sides of the slab.


I am still using iMac computer with i7-3770 and 16 GB of RAM (perhaps I 
should really move to the cluster...), and my new external hard drive 
was not formatted to see case sensitive file names (Mac operating system 
allows things like this!). This is why I had issues with case.inm and 
case.inM filenames but it is fixed now.


For now I am happy with structure relaxation results and I like how it 
is done with MSR1a. On iMac I cannot really do much more than 6-8 
monolayer slab (I want to calculate dense k-point mesh later), but I 
think it will be sufficient for my purpose (I am currently checking if 
there is much difference between different slab thicknesses).


Best,
Lukasz


On 6/1/2018 1:16 PM, Lukasz Plucinski wrote:





 Forwarded Message 
Subject:Re: [Wien] Structure optimization
Date:   Sat, 19 May 2018 09:06:33 -0500
From:   Laurence Marks 
Reply-To: 	A Mailing list for WIEN2k users 


To: A Mailing list for WIEN2k users 



It works...but (sorry Peter) it can be bad science. There are special 
cases where it is appropriate, but it can also be very inappropriate.


There is a long history of people fixing some atomic positions to bulk 
positions when performing surface calculations. However, the strain 
field of any surface decays exponentially in the selvedge layer, and 
removing this can be very wrong. For instance, there are many known 
cases where the surface induces a ferroelectric distortion which fixed 
positions will prevent from happening. The rigorous method is to check 
that the atomic positions in the center of the slab are "close enough" 
to those in the bulk. If they are not then either the slab needs to be 
thicker or there has been a surface induced phase transition.


And, fixing positions for a surface /in general does not improve the 
convergence/. If you are lucky it will, but not in general. The reason 
(as I have mentioned before) is that the convergence scales with the 
number and width of the eigenvalue clusters, not the number of 
variables. If the convergence of Wien2k and other DFT codes scaled 
with the number of density variables, the methods would be useless! 
DFT is a useful method because it will typically converge in 10-100 
scf iterations because there are only a few eigenvector clusters of 
the dielectric response (in density only calculations) and the force 
matrix (with PORT). MSR1a is typically efficient because the number 
and width of the clusters of the general dielectric response with both 
density and electronic terms included is smaller than the product of 
the clusters for the electronic and atomic components.


Sorry for being so pedantic...but rigor matters.

On Sat, May 19, 2018 at 7:56 AM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> 
wrote:


> - How can I lock some atoms in position during structure optimization?

In case.inM  put the 1.0 values of x,y and/or z of the corresponding
atom (line) to 0.0.

It works well. We do it all the time

>
> Best,
> Lukasz
>

-- 
--

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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
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Re: [Wien] Structure optimization

[Laurence Marks]

It works...but (sorry Peter) it can be bad science. There are special cases
where it is appropriate, but it can also be very inappropriate.

There is a long history of people fixing some atomic positions to bulk
positions when performing surface calculations. However, the strain field
of any surface decays exponentially in the selvedge layer, and removing
this can be very wrong. For instance, there are many known cases where the
surface induces a ferroelectric distortion which fixed positions will
prevent from happening. The rigorous method is to check that the atomic
positions in the center of the slab are "close enough" to those in the
bulk. If they are not then either the slab needs to be thicker or there has
been a surface induced phase transition.

And, fixing positions for a surface *in general does not improve the
convergence*. If you are lucky it will, but not in general. The reason (as
I have mentioned before) is that the convergence scales with the number and
width of the eigenvalue clusters, not the number of variables. If the
convergence of Wien2k and other DFT codes scaled with the number of density
variables, the methods would be useless! DFT is a useful method because it
will typically converge in 10-100 scf iterations because there are only a
few eigenvector clusters of the dielectric response (in density only
calculations) and the force matrix (with PORT). MSR1a is typically
efficient because the number and width of the clusters of the general
dielectric response with both density and electronic terms included is
smaller than the product of the clusters for the electronic and atomic
components.

Sorry for being so pedantic...but rigor matters.

On Sat, May 19, 2018 at 7:56 AM, Peter Blaha 
wrote:

> > - How can I lock some atoms in position during structure optimization?
>
> In case.inM  put the 1.0 values of x,y and/or z of the corresponding
> atom (line) to 0.0.
>
> It works well. We do it all the time
>
> >
> > Best,
> > Lukasz
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.
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> JfodIoRVa6I69Rsj216R2i2idPWPA=Z18mJHtLP0OuMpkNbZyk6BppzH7a7i
> qaKjSmbAxk0Cw=
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-- 
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"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Structure optimization

[Gavin Abo]

- Is there a difference between *.inm and *.inM files for MSR1a 
position optimization?


The case.inm (section "7.12.3 Input" on page 142) and case.inM (section 
"8.15.3 Input" on page 173) seem to have their own sections in the 
WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

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Re: [Wien] Structure optimization

[Peter Blaha]

- How can I lock some atoms in position during structure optimization?


In case.inM  put the 1.0 values of x,y and/or z of the corresponding 
atom (line) to 0.0.


It works well. We do it all the time



Best,
Lukasz



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Structure optimization

[Laurence Marks]

Inlined

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, May 19, 2018, 4:28 AM pluto  wrote:

> Dear Prof. Blaha, dead All,
>
> Thank you for recent answers, they solved my issues.
>
> I have another issue on position relaxation. I looked at UG and at
> README_5_3 mixer document, but this didn't solve my issues.
> I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with
> single Fe atoms on both sides, 12 atoms total) using the MSR1a method. I
> try to run commands such as
> runsp -fc 0.5 -ec 0.0001 -cc 0.001
> I see atoms slightly moving in *.struct file and after some iterations I
> have info in the *.dayfile that MSR1a is changed to MRS in *.inm file
> and the cycle converges.
>
> Now, even with -fc 0.01 I cannot get things symmetric, for Fe-O distance
> I keep getting around 2.139 A and 2.148 on opposite sides of the slab
> (optimized bulk lattice parameter of MgO is used for in-plane slab
> size). Is that the accuracy limit for positions?
>

If you correctly setup a symmetric slab, Wien2k would have made the Fe on
both sides the same. If it did not, then you have made a mistake.

Another issue is that when I am running ferromagnetic+SOC calculation
> for such relaxed structure then forces (printed at the end of *.scf
> file) become large again. Is that OK? Should I try position optimization
> with SOC (should be negligible effect for Fe)?
>

Forces are not implemented with SOC (they are wrong).


> Other questions:
>
> - Is there a difference between *.inm and *.inM files for MSR1a position
> optimization?
>

Yes

- How can I lock some atoms in position during structure optimization?
>

Fixing atomic positions is normally bad science based upon
misunderstandings of optimisation.


> Best,
> Lukasz
>
> --
> Dr. Lukasz Plucinski
> Group Leader, FZJ PGI-6
> Phone: +49 2461 61 6684
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__electronic-2Dstructure.fz-2Djuelich.de_=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=MtKMQY0VAuBbXo7n2PBwYJ2KTLI0TjxtIOw0Di73ZUk=uw5s70CzmgFPLp0NWlhrR5itxqGp3hgZAPdMmLbwz50=
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[Wien] Structure optimization

[pluto]

Dear Prof. Blaha, dead All,

Thank you for recent answers, they solved my issues.

I have another issue on position relaxation. I looked at UG and at 
README_5_3 mixer document, but this didn't solve my issues.
I am trying to relax a symmetric 7 monolayer slab (5 layers for MgO with 
single Fe atoms on both sides, 12 atoms total) using the MSR1a method. I 
try to run commands such as

runsp -fc 0.5 -ec 0.0001 -cc 0.001
I see atoms slightly moving in *.struct file and after some iterations I 
have info in the *.dayfile that MSR1a is changed to MRS in *.inm file 
and the cycle converges.


Now, even with -fc 0.01 I cannot get things symmetric, for Fe-O distance 
I keep getting around 2.139 A and 2.148 on opposite sides of the slab 
(optimized bulk lattice parameter of MgO is used for in-plane slab 
size). Is that the accuracy limit for positions?
Another issue is that when I am running ferromagnetic+SOC calculation 
for such relaxed structure then forces (printed at the end of *.scf 
file) become large again. Is that OK? Should I try position optimization 
with SOC (should be negligible effect for Fe)?


Other questions:

- Is there a difference between *.inm and *.inM files for MSR1a position 
optimization?

- How can I lock some atoms in position during structure optimization?

Best,
Lukasz

--
Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6
Phone: +49 2461 61 6684
https://electronic-structure.fz-juelich.de/

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Re: [Wien] structure-optimization

[Seyyed Amir Abbas Emami]

​​Thank for your excellent recommendation.___
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Re: [Wien] structure-optimization

[Oleg Rubel]

Just a small technical addition:
The noise in E vs V plot obtained with mini is largely determined by the “tolf” 
value in *.inM file. The default value of 2 mRy/Bohr can be too large for the 
purpose of accurate determination of the lattice constant. Reducing tolf to 0.5 
mRy/Bohr with -fc 0.2 switch may be not a bad idea. (Of course, the 
calculations will take longer.)

Oleg

 On Aug 7, 2015, at 12:19 PM, Gavin Abo gs...@crimson.ua.edu wrote:
 
 I run the volume optimization with that script but there is two question?
 
 1- Did the lattice obtain from equation of state, optimized with both degree 
 of freedoms (lattice parameter and atomic position) ?
 
 After running the script optimize.job containing min_lapw, you can try 
 getting the EOS (equation of state) from eplot_lapw (or click 
 Execution-optimize(V,c/a) in the left menu and E vs. volume plot in w2web) 
 [1].  Additional information about eplot_lapw can be found in the WIEN2k 
 usersguide [2].
 
 2-How can i find the optimized atomic position from the results?
 
 The atomic positions can be obtained from the optimized case.struct [1].
 
 [1] http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf
 [2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
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Re: [Wien] structure-optimization

[Gavin Abo]

I run the volume optimization with that script but there is two question?

1- Did the lattice obtain from equation of state, optimized with both 
degree of freedoms (lattice parameter and atomic position) ?


After running the script optimize.job containing min_lapw, you can try 
getting the EOS (equation of state) from eplot_lapw (or click 
Execution-optimize(V,c/a) in the left menu and E vs. volume plot in 
w2web) [1].  Additional information about eplot_lapw can be found in the 
WIEN2k usersguide [2].



2-How can i find the optimized atomic position from the results?


 The atomic positions can be obtained from the optimized case.struct [1].

[1] http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf
[2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
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Re: [Wien] structure-optimization

[Seyyed Amir Abbas Emami]

​Thank you dear Luarence 

I run the volume optimization with that script but there is two question?

1- Did the lattice obtain from equation of state, optimized with both degree of 
freedoms (lattice parameter and atomic position) ?
2-How can i find the optimized atomic position from the results?
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Re: [Wien] structure-optimization

[Seyyed Amir Abbas Emami]

​thank you very much

But actually i was wondering can i use this script in volume optimization 
(optimize.job) to satisfy both force and charge convergence to obtain both 
optimized lattice parameters and atomic position of one with free internal 
parameters:

min -j -I runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p

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Re: [Wien] structure-optimization

[Laurence Marks]

I see no reason why not.

BUT, I strongly suggest that you do not use -in1new  -min at the same
time. The -in1new option creates problems for MSR1a according to tests that
I did some time ago.

Also, -cc 0.0001 is a very high convergence leve, I would use something
more like -cc 0.0005 or -cc 0.001

On Thu, Aug 6, 2015 at 8:22 AM, Seyyed Amir Abbas Emami 
a.a.em...@birjand.ac.ir wrote:

 ​thank you very much

 But actually i was wondering can i use this script in volume optimization
 (optimize.job) to satisfy both force and charge convergence to obtain both
 optimized lattice parameters and atomic position of one with free internal
 parameters:

 min -j -I runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p




-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
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[Wien] structure-optimization

[Seyyed Amir Abbas Emami]

​dear users
 
I am trying to optimize structural properties of an alloy which is doped. This 
compound has 4 free parameters ( one lattice parameter + three internal free 
parameter). Now how can i find best optimize state for these parameter. Is 
there any method to simultaneously optimized energy in terms of these free 
parameters. 

thank you in advance 
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Re: [Wien] structure-optimization

[Gavin Abo]

Read section 5.3 Structure optimization starting on page 69 in the 
WIEN2k 14.2 usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].  If none of 
the options does what you want, then you have do each structure change 
manually or write your own script(s) to automate your structure 
optimization process.


On 8/5/2015 1:02 PM, Seyyed Amir Abbas Emami wrote:

​ dear users

I am trying to optimize structural properties of an alloy which is 
doped. This compound has 4 free parameters ( one lattice parameter + 
three internal free parameter). Now how can i find best optimize state 
for these parameter. Is there any method to simultaneously optimized 
energy in terms of these free parameters.


thank you in advance
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[Wien] Structure Optimization of Monoclinic cases

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

Does anybody have experience in the optimization of monoclinic structures
using Option [7]? 

I would like to get the variation of energy as a function of volume 

Since we have to vary 4 parameters, how can we get such a variation. In
other words, how can we find out the equilibrium energy lattice parameters. 

 

Thank you in advance 

Suddhasattwa 

 

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[Wien] structure optimization using LAD+U

[hp...@lzu.edu.cn]

Dear all,

I am working on the magnetic properties of rare earth?iron compounds. I have a 
question in structure optimization. 
How to set the U and J parameters when using LDA+U method, since U and J can?t 
be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then 
is it necessary to runsp_lapw with ??orb??

Best wishes,
 
H.Pang

[Wien] structure optimization using LAD+U

[Stefaan Cottenier]

 I am working on the magnetic properties of rare earth?iron   
 compounds. I have a question in structure optimization.
 How to set the U and J parameters when using LDA+U method, since U   
 and J can?t be calculated by ab initio way? So I just set U=J=0. If   
 it is reasonable, then is it necessary to runsp_lapw with ??orb??

With U=J=0, you are doing a LDA calculation... That will not produce  
good results for rare earth-iron compounds.

Check the literature to see what other people found to be meaningful  
U-values for rare earth-iron systems, for instance

Torumba et al., PRB 74, 014409 (2006),  
http://link.aps.org/abstract/PRB/v74/e014409
Torumba et al., PRB 77, 155101 (2008),  
http://link.aps.org/abstract/PRB/v77/e085123
Tran et al., PRB 77, 85123 (2008),  
http://link.aps.org/abstract/PRB/v77/e155101

and references therein. If these U-values do not produce good results  
for your compounds, modify them (slightly) and see whether that  
improves the situation for you.

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[Wien] structure optimization using LAD+U

[Yurko Natanzon]

Dear H. Pang,
there is a paper about U determination by Madsen and Novak on the wien2k page:
http://www.wien2k.at/reg_user/textbooks/

They suggest that you put J=0 and choose some positive value of U.
Also there was a discussion on the list about U determination some
months ago, search the list.

regards,
Yurko

2008/9/5  hpang at lzu.edu.cn:
 Dear all,

 I am working on the magnetic properties of rare earth?iron compounds. I have 
 a question in structure optimization.
 How to set the U and J parameters when using LDA+U method, since U and J 
 can't be calculated by ab initio way? So I just set U=J=0. If it is 
 reasonable, then is it necessary to runsp_lapw with '?orb'?

 Best wishes,

 H.Pang

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com

[Wien] Structure optimization

[Bo Qiu]

Thanks so much!

Sincerely,
Bo

On Tue, Mar 18, 2008 at 4:10 AM, Peter Blaha pblaha at theochem.tuwien.ac.at
wrote:

 Activate min_lapw in   optimize.job.

 Bo Qiu schrieb:
  Dear Users and Developlers,
 
  Just want to ask whether if we can optimize the lattice constants and
  the internal coordinates simultaneously using Wien2k? Thanks a lot!
 
  Sincerely,
 
  Bo
 
 
  
 
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 --

   P.Blaha
 --
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/theochem/
 --
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 Wien at zeus.theochem.tuwien.ac.at
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-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
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[Wien] Structure optimization

[Bo Qiu]

Dear Users and Developlers,

Just want to ask whether if we can optimize the lattice constants and the
internal coordinates simultaneously using Wien2k? Thanks a lot!

Sincerely,

Bo
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