Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
The symmetry of P 2_1 3 (198) is (for example for the FeSi (cP8) structure) 
reduced to the coloured groups as follows (' =  (time inv.))
0 0 1 ==> P 2_1' 2_1' 2_1 (19.27)   (4 Sym. Ops.)   
1 1 1 ==> R 3 (146.10)  (3 Sym Ops.)
These are just the numbers of symmetry operations you find with symmetso
therfore, I don't think that there is any bug.

you should find in case.outsymso something like

  symmetry operation   3
   1   0   0
   0   1   0
   0   0   1
  operation type A preserve M direction

  symmetry operation   4
   0  -1   0
   0   0  -1
   1   0   0
  operation type C does not preserve M direction

  symmetry operation  11
  -1   0   0
   0   1   0
   0   0  -1
  operation type B *(time inv.) preserve M direction

  

that tells you which operation is allowed and which not, and thus which one is 
kept and which not.
Overall it seems that the program is more clever than the manual ;-)

* Hmm, it would be interesting if the correct coloured group (number) is 
written into the structure file after initso_lapw *



PS.: (time inv.) is sometimes called the "spin reversal operator" that hits 
better what it is doing.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von "Niedermayr, 
Arthur" [a.niederm...@protonmail.com]
Gesendet: Mittwoch, 30. November 2016 22:00
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry

Hello wienusers,
thank you all for your thoughts!

@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,


I got the too-high-symmetry issue, when I exactly did what you said: (all in 
w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3) rerun scf with spin orbit.
For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others there 
are 2 B symmetry options (mirror planes)); in this case (= 001) only 2 symmetry 
operations should remain.
A magnetisation axis in 001 for the P213 group should definitely have a lower 
symmetry than in 111 (in 111 direction you said that there should remain 3 
options)
What did you actually mean by saying: <>? Do I 
have to remove them manually?
@ Mr. Blaha: As far as I know  <> 
isn't true  for the group P213. Please correct me if I am wrong :)


Best regards
Arthur Niedermayr

Ps: using wien2k 14.2, all patches are installed.

---- Original Message ----
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

I did recently calculations for that space group with SO for spinpolarized 
cases.
The details of the symmetry operations and which have to be removed should all 
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three 
operations should remain
(I used both 0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf ca

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
PS: One can also find this out by doing two calculations, one without 
symmetry (put M into some arbitrary direction and accept initso 
changes); one with the suggestion of symmetso.


Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur":

Hello wienusers,
thank you all for your thoughts!

@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,


I got the too-high-symmetry issue, when I exactly did what you said:
(all in w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3) rerun scf with spin orbit.
For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others
there are 2 B symmetry options (mirror planes)); in this case (= 001)
only 2 symmetry operations should remain.
A magnetisation axis in 001 for the P213 group should definitely have a
lower symmetry than in 111 (in 111 direction you said that there should
remain 3 options)
What did you actually mean by saying: <>? Do I have to remove them manually?
@ Mr. Blaha: As far as I know  <> isn't true  for the group P213. Please correct
me if I am wrong :)


Best regards
Arthur Niedermayr

Ps: using wien2k 14.2, all patches are installed.


 Original Message ----
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
high symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

I did recently calculations for that space group with SO for
spinpolarized cases.
The details of the symmetry operations and which have to be removed
should all be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case
only three operations should remain
(I used both 0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Peter Blaha [pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
high symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
> a *spin polarize*d system *WITHOUT inversion symmetry* (space group
> P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /< (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type
> symmetry operations are still there.
>
> I also don't understand what is meant with this steatment:
>
> /< you must not “add inversion”in KGEN.>> (chapter 4.5.5)/
>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or
> struct files manually?_
>
>
> Best regards
> Arthur Niedermayr
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto: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
>

--

P.Blaha

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha

I think this is also true for P213.

As I said, I think the statement in the UG is wrong. symmetso is correct.

Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur":

Hello wienusers,
thank you all for your thoughts!

@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,


I got the too-high-symmetry issue, when I exactly did what you said:
(all in w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3) rerun scf with spin orbit.
For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others
there are 2 B symmetry options (mirror planes)); in this case (= 001)
only 2 symmetry operations should remain.
A magnetisation axis in 001 for the P213 group should definitely have a
lower symmetry than in 111 (in 111 direction you said that there should
remain 3 options)
What did you actually mean by saying: <>? Do I have to remove them manually?
@ Mr. Blaha: As far as I know  <> isn't true  for the group P213. Please correct
me if I am wrong :)


Best regards
Arthur Niedermayr

Ps: using wien2k 14.2, all patches are installed.


 Original Message ----
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
high symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

I did recently calculations for that space group with SO for
spinpolarized cases.
The details of the symmetry operations and which have to be removed
should all be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case
only three operations should remain
(I used both 0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Peter Blaha [pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too
high symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
> a *spin polarize*d system *WITHOUT inversion symmetry* (space group
> P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /< (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type
> symmetry operations are still there.
>
> I also don't understand what is meant with this steatment:
>
> /< you must not “add inversion”in KGEN.>> (chapter 4.5.5)/
>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or
> struct files manually?_
>
>
> Best regards
> Arthur Niedermayr
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto: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
>

--

P.Blaha
--
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.at WIEN2k: http://

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread "Niedermayr, Arthur"
Hello wienusers,
thank you all for your thoughts!

@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,



I got the too-high-symmetry issue, when I exactly did what you said: (all in 
w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3) rerun scf with spin orbit.
For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others there 
are 2 B symmetry options (mirror planes)); in this case (= 001) only 2 symmetry 
operations should remain.
A magnetisation axis in 001 for the P213 group should definitely have a lower 
symmetry than in 111 (in 111 direction you said that there should remain 3 
options)
What did you actually mean by saying: <>? Do I 
have to remove them manually?
@ Mr. Blaha: As far as I know <> 
isn't true for the group P213. Please correct me if I am wrong :)


Best regards
Arthur Niedermayr

Ps: using wien2k 14.2, all patches are installed.


 Original Message ----
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

I did recently calculations for that space group with SO for spinpolarized 
cases.
The details of the symmetry operations and which have to be removed should all 
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three 
operations should remain
(I used both 0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
> a *spin polarize*d system *WITHOUT inversion symmetry* (space group
> P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /< (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type
> symmetry operations are still there.
>
> I also don't understand what is meant with this steatment:
>
> /< you must not “add inversion”in KGEN.>> (chapter 4.5.5)/
>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or
> struct files manually?_
>
>
> Best regards
> Arthur Niedermayr
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto: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
>

--

P.Blaha
--
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.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
___

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
I did recently calculations for that space group with SO for spinpolarized 
cases.
The details of the symmetry operations and which have to be removed should all  
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three 
operations should remain
(I used both  0 0 1 and 1 1 1)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
> a *spin polarize*d system *WITHOUT inversion symmetry* (space group
> P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /< (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type
> symmetry operations are still there.
>
> I also don't understand what is meant with this steatment:
>
> /< you must not “add inversion”in KGEN.>> (chapter 4.5.5)/
>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or
> struct files manually?_
>
>
> Best regards
> Arthur Niedermayr
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto: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
>

--

   P.Blaha
--
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
--
___
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


Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
As far as I know, initso (in a spin-polarized case) is supposed to 
create case.ksym anyway, so there is no need do this copying ??


Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:


To avoid this behavior (which, I believe, is a bug) and DO NOT assume
inversion if it does not exist in the structure I do the following:
AFTER initso_lapw I copy original structure with the proper symmetry to
the one which is used in k generation
$ cp *.struct *.ksym
After this, rerun the k generation by
$ x kgen -so
and then proceed as usual.

Sincerely.
Mikhail.



Hello wienusers,


I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
a *spin polarize*d system *WITHOUT inversion symmetry* (space group
P213).
But I have a problem with the symmetry options:

According to the manual
/<> (in the
beginning of chapter 9)/
there shouldn't be B-type operations, but in the **.ksym* / *.klist
/**struct_so* file I have a too high symmetry and the B-type
symmetry operations are still there.

I also don't understand what is meant with this steatment:

/<> (chapter 4.5.5)/

_How can I kill the B-type symmetry operations? Is it possible to do
that via the w2web environment or do I have to edit some ksym or
struct files manually?_


Best regards
Arthur Niedermayr
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Mikhail Nestoklon

To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion 
if it does not exist in the structure I do the following:  
AFTER initso_lapw I copy original structure with the proper symmetry to the one 
which is used in k generation
$ cp *.struct *.ksym
After this, rerun the k generation by
$ x kgen -so
and then proceed as usual.

Sincerely.
Mikhail.


>
>Hello wienusers,
>
>
>I wanted to do a scf calculation ( WITH spin-orbit interaction ) in a  spin 
>polarize d system  WITHOUT inversion symmetry (space group P213).
>But I have a problem with the symmetry options:
>
>According to the manual
>> (in the beginning of chapter 9)
>there shouldn't be B-type operations, but in the  *.ksym / *.klist / 
>*struct_so file I have a too high symmetry and the B-type symmetry operations 
>are still there.
>
>I also don't understand what is meant with this steatment:
>
><“add inversion”in KGEN.>> (chapter 4.5.5)
>
>How can I kill the B-type symmetry operations? Is it possible to do that via 
>the w2web environment or do I have to edit some ksym or struct files manually?
>
>
>Best regards
>Arthur Niedermayr
>___
>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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Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
the easiest way is to use w2web

use your calculation without SO and then go to the point
initso_lapw in UTILS
and follow it step by step
it will determine the new symmetry for the spinpolarised case with SO (x 
symmetso)

Note that your final symmetry will depend on the direction of the quantisation 
axis
that is given by the line
0.  0.  1. direction of magnetization (lattice vectors)
in case.inso created in the first step

-

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von "Niedermayr, 
Arthur" [a.niederm...@protonmail.com]
Gesendet: Mittwoch, 30. November 2016 14:04
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

Hello wienusers,


I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin 
polarized system WITHOUT inversion symmetry (space group P213).
But I have a problem with the symmetry options:

According to the manual
<> (in the beginning of chapter 9)
there shouldn't be B-type operations, but in the *.ksym / *.klist /*struct_so 
file I have a too high symmetry and the B-type symmetry operations are still 
there.

I also don't understand what is meant with this steatment:

<> (chapter 4.5.5)

How can I kill the B-type symmetry operations? Is it possible to do that via 
the w2web environment or do I have to edit some ksym or struct files manually?


Best regards
Arthur Niedermayr
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