[Wien] Error in JOINT during optical property

[alpa dashora]

Dear Wien2k users,

I am trying to calculate the optical properties of MoWS2 multilayer thin
film. There is no error during scf and I have also computed DOS curves
without any error.
In *joint *program, I received the following error message:

opmat allocated with kkk,nbindex,ncol  14   78640   2 (
   2  MB)
forrtl: severe (24): end-of-file during read, unit 4, file
/root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight
Image  PCRoutineLine
Source
joint  080C3D1F  Unknown   Unknown  Unknown
joint  080C333F  Unknown   Unknown  Unknown
joint  0808D4E2  Unknown   Unknown  Unknown
joint  08066C6A  Unknown   Unknown  Unknown
joint  08066905  Unknown   Unknown  Unknown
joint  08078367  Unknown   Unknown  Unknown
joint  08053862  MAIN__425  joint.f
joint  08049DF1  Unknown   Unknown  Unknown
libc.so.6  002BEDEC  Unknown   Unknown  Unknown
joint  08049D31  Unknown   Unknown  Unknown
1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
error: command   /root/WIEN2k_11/joint joint.def   failed

Please suggest me how to solve this error.

Thanks in advance.

-- 
Alpa Dashora
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/f6800107/attachment.htm>

[Wien] Error in JOINT during optical property

[Peter Blaha]

Did you runx lapw2 -fermi(with TETRA switch) ???

Am 29.10.2012 09:36, schrieb alpa dashora:
> Dear Wien2k users,
>
> I am trying to calculate the optical properties of MoWS2 multilayer thin 
> film. There is no error during scf and I have also computed DOS curves 
> without any error.
> In *joint *program, I received the following error message:
>
> opmat allocated with kkk,nbindex,ncol  14   78640   2 (
> 2  MB)
> forrtl: severe (24): end-of-file during read, unit 4, file 
> /root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight
> Image  PCRoutineLineSource
> joint  080C3D1F  Unknown   Unknown  Unknown
> joint  080C333F  Unknown   Unknown  Unknown
> joint  0808D4E2  Unknown   Unknown  Unknown
> joint  08066C6A  Unknown   Unknown  Unknown
> joint  08066905  Unknown   Unknown  Unknown
> joint  08078367  Unknown   Unknown  Unknown
> joint  08053862  MAIN__425  joint.f
> joint  08049DF1  Unknown   Unknown  Unknown
> libc.so.6  002BEDEC  Unknown   Unknown  Unknown
> joint  08049D31  Unknown   Unknown  Unknown
> 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
> error: command   /root/WIEN2k_11/joint joint.def   failed
>
> Please suggest me how to solve this error.
>
> Thanks in advance.
>
> --
> Alpa Dashora
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Error in JOINT during optical property

[alpa dashora]

Dear Prof. Blaha,

I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my
system did not converge with TETRA switch.

After scf convergence, Can I change TEMPS to TETRA?


On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha
wrote:

> Did you runx lapw2 -fermi(with TETRA switch) ???
>
> Am 29.10.2012 09:36, schrieb alpa dashora:
>
>> Dear Wien2k users,
>>
>> I am trying to calculate the optical properties of MoWS2 multilayer thin
>> film. There is no error during scf and I have also computed DOS curves
>> without any error.
>> In *joint *program, I received the following error message:
>>
>>
>> opmat allocated with kkk,nbindex,ncol  14   78640   2
>> (
>> 2  MB)
>> forrtl: severe (24): end-of-file during read, unit 4, file
>> /root/WIEN2k_11/alpa/MoWS2_**case2/MoWS2_case2.weight
>> Image  PCRoutineLineSource
>> joint  080C3D1F  Unknown   Unknown  Unknown
>> joint  080C333F  Unknown   Unknown  Unknown
>> joint  0808D4E2  Unknown   Unknown  Unknown
>> joint  08066C6A  Unknown   Unknown  Unknown
>> joint  08066905  Unknown   Unknown  Unknown
>> joint  08078367  Unknown   Unknown  Unknown
>> joint  08053862  MAIN__425  joint.f
>> joint  08049DF1  Unknown   Unknown  Unknown
>> libc.so.6  002BEDEC  Unknown   Unknown  Unknown
>> joint  08049D31  Unknown   Unknown  Unknown
>> 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
>> error: command   /root/WIEN2k_11/joint joint.def   failed
>>
>> Please suggest me how to solve this error.
>>
>> Thanks in advance.
>>
>> --
>> Alpa Dashora
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
> --
>
>   P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>



-- 
Alpa Dashora
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/b5b7a989/attachment.htm>

[Wien] Error in JOINT during optical property

[Ong Phuong Khuong (IHPC)]

Check joint.err file for detail. I believe you do not have files: 
case.symmat1/2 or case.symmat(up/dn)1/2.

Just make empty file with these names and it works. Good luck!

===

Dr. Khuong P. Ong

Research Scientist

Optics and Transport (Team Leader)

Materials Science & Engineering Department

Institute of High Performance Computing

1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
 Mob:  +65. 81885057
Tel(Off): +65. 64191566
Fax:  +65. 64632536

===


From: wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of alpa dashora
Sent: Monday, October 29, 2012 5:01 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in JOINT during optical property

Dear Prof. Blaha,

I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my 
system did not converge with TETRA switch.

After scf convergence, Can I change TEMPS to TETRA?

On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha mailto:pblaha at theochem.tuwien.ac.at>> wrote:
Did you runx lapw2 -fermi(with TETRA switch) ???

Am 29.10.2012 09:36, schrieb alpa dashora:
Dear Wien2k users,

I am trying to calculate the optical properties of MoWS2 multilayer thin film. 
There is no error during scf and I have also computed DOS curves without any 
error.
In *joint *program, I received the following error message:


opmat allocated with kkk,nbindex,ncol  14   78640   2 (
2  MB)
forrtl: severe (24): end-of-file during read, unit 4, file 
/root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight
Image  PCRoutineLineSource
joint  080C3D1F  Unknown   Unknown  Unknown
joint  080C333F  Unknown   Unknown  Unknown
joint  0808D4E2  Unknown   Unknown  Unknown
joint  08066C6A  Unknown   Unknown  Unknown
joint  08066905  Unknown   Unknown  Unknown
joint  08078367  Unknown   Unknown  Unknown
joint  08053862  MAIN__425  joint.f
joint  08049DF1  Unknown   Unknown  Unknown
libc.so.6  002BEDEC  Unknown   Unknown  Unknown
joint  08049D31  Unknown   Unknown  Unknown
1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
error: command   /root/WIEN2k_11/joint joint.def   failed

Please suggest me how to solve this error.

Thanks in advance.

--
Alpa Dashora

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

--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at>
WWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



--
Alpa Dashora

IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
This email is confidential and may be privileged. If you are not the intended 
recipient, please delete it and notify us immediately. Please do not copy or 
use it for any purpose, or disclose its contents to any other person. Thank you.
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/7280f2d9/attachment.htm>

[Wien] Error in JOINT during optical property

[alpa dashora]

Dear Dr. Ong,

Thanks for your reply, these steps I have already did. After that I
received the error as mentioned in the earlier mail.

rgds,

On Mon, Oct 29, 2012 at 2:35 PM, Ong Phuong Khuong (IHPC) <
ongpk at ihpc.a-star.edu.sg> wrote:

>  Check joint.err file for detail. I believe you do not have files:
> case.symmat1/2 or case.symmat(up/dn)1/2.
>
> ** **
>
> Just make empty file with these names and it works. Good luck!
>
> ** **
>
> ===
>
> ** **
>
> Dr. Khuong P. Ong
>
> ** **
>
> Research Scientist
>
> ** **
>
> Optics and Transport (Team Leader)
>
> ** **
>
> Materials Science & Engineering Department
>
> ** **
>
> Institute of High Performance Computing
>
> ** **
>
> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
>
> 
>
>  Mob:  +65. 81885057
>
> Tel(Off): +65. 64191566
>
> Fax:  +65. 64632536
>
> ** **
>
> ===
>
> ** **
>
> ** **
>
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *alpa dashora
> *Sent:* Monday, October 29, 2012 5:01 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Error in JOINT during optical property
>
> ** **
>
> Dear Prof. Blaha,
>
> I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my
> system did not converge with TETRA switch.
>
> After scf convergence, Can I change TEMPS to TETRA?
>
> 
>
> On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha 
> wrote:
>
> Did you runx lapw2 -fermi(with TETRA switch) ???
>
> Am 29.10.2012 09:36, schrieb alpa dashora:
>
> Dear Wien2k users,
>
> I am trying to calculate the optical properties of MoWS2 multilayer thin
> film. There is no error during scf and I have also computed DOS curves
> without any error.
>
> In *joint *program, I received the following error message:
>
>
>
> opmat allocated with kkk,nbindex,ncol  14   78640   2 (
> 2  MB)
> forrtl: severe (24): end-of-file during read, unit 4, file
> /root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight
> Image  PCRoutineLineSource
> joint  080C3D1F  Unknown   Unknown  Unknown
> joint  080C333F  Unknown   Unknown  Unknown
> joint  0808D4E2  Unknown   Unknown  Unknown
> joint  08066C6A  Unknown   Unknown  Unknown
> joint  08066905  Unknown   Unknown  Unknown
> joint  08078367  Unknown   Unknown  Unknown
> joint  08053862  MAIN__425  joint.f
> joint  08049DF1  Unknown   Unknown  Unknown
> libc.so.6  002BEDEC  Unknown   Unknown  Unknown
> joint  08049D31  Unknown   Unknown  Unknown
> 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
> error: command   /root/WIEN2k_11/joint joint.def   failed
>
> Please suggest me how to solve this error.
>
> Thanks in advance.
>
> --
> Alpa Dashora
>
> 
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> Alpa Dashora
>
> IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
> This email is confidential and may be privileged. If you are not the
> intended recipient, please delete it and notify us immediately. Please do
> not copy or use it for any purpose, or disclose its contents to any other
> person. Thank you.
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Alpa Dashora
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/d3bfc8b1/attachment.htm>

[Wien] Error in JOINT during optical property

[Peter Blaha]

Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight 
  file.
(Check the UG. if it is metallic, you should even switch off the 
Bloechl-correction.)

Am 29.10.2012 10:01, schrieb alpa dashora:
> Dear Prof. Blaha,
>
> I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my 
> system did not converge with TETRA switch.
>
> After scf convergence, Can I change TEMPS to TETRA?
>
>
> On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha  > wrote:
>
> Did you runx lapw2 -fermi(with TETRA switch) ???
>
> Am 29.10.2012 09:36, schrieb alpa dashora:
>
> Dear Wien2k users,
>
> I am trying to calculate the optical properties of MoWS2 multilayer 
> thin film. There is no error during scf and I have also computed DOS curves 
> without any error.
> In *joint *program, I received the following error message:
>
>
> opmat allocated with kkk,nbindex,ncol  14   78640 
>   2 (
>  2  MB)
> forrtl: severe (24): end-of-file during read, unit 4, file 
> /root/WIEN2k_11/alpa/MoWS2___case2/MoWS2_case2.weight
> Image  PCRoutineLineSource
> joint  080C3D1F  Unknown   Unknown  Unknown
> joint  080C333F  Unknown   Unknown  Unknown
> joint  0808D4E2  Unknown   Unknown  Unknown
> joint  08066C6A  Unknown   Unknown  Unknown
> joint  08066905  Unknown   Unknown  Unknown
> joint  08078367  Unknown   Unknown  Unknown
> joint  08053862  MAIN__425  joint.f
> joint  08049DF1  Unknown   Unknown  Unknown
> libc.so.6  002BEDEC  Unknown   Unknown  Unknown
> joint  08049D31  Unknown   Unknown  Unknown
> 1.872u 0.448s 0:02.32 99.5%0+0k 0+0io 0pf+0w
> error: command   /root/WIEN2k_11/joint joint.def   failed
>
> Please suggest me how to solve this error.
>
> Thanks in advance.
>
> --
> Alpa Dashora
>
>
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
> --
>
>P.Blaha
> 
> --__--__--
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/__theochem/ 
> 
> 
> --__--__--
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
>
>
> --
> Alpa Dashora
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] BoltzTraP : Problem

[Ali ALLAM]

Dear Wien2k users
I am PhD student
I work on wien2k and BoltzTraP codes
My problem is how to extract the value of the seebeck coefficient versus the 
Temperature
My input is :
WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO
In the file case.trace, i obtain different value of fermi energy at different 
Temperatures and at different carrier concentrations
Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE   
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/58514d64/attachment.htm>

[Wien] BoltzTraP : Problem

[Ali ALLAM]

Dear Wien2k users
I am PhD student
I work on wien2k and BoltzTraP codes
My problem is how to extract the value of the seebeck coefficient versus the 
Temperature
My input is :
WIEN0 0 0 0.00.814 0.0005 0.1 712CALC3BOLTZ0.151000. 50.-1HISTO
In the file case.trace, i obtain different value of fermi energy at different 
Temperatures and at different carrier concentrations
Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE  
 
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/38e667f7/attachment-0001.htm>

[Wien] BoltzTraP : Problem

[Parker, David S.]

Ali, the thing to remember is that in a physical experiment the doping level is 
independent of temperature.  In semiconductors
The chemical potential is a function of temperature, and what you need to do is 
interpolate the data (in case.trace) at a fixed doping level, not at fixed 
chemical potential.  Good luck ? David Parker

From: Ali ALLAM mailto:ali.all...@hotmail.com>>
Reply-To: A users mailto:wien at 
zeus.theochem.tuwien.ac.at>>
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Monday, October 29, 2012 9:29 AM
To: A users mailto:wien at 
zeus.theochem.tuwien.ac.at>>
Subject: [Wien] BoltzTraP : Problem



Dear Wien2k users

I am PhD student

I work on wien2k and BoltzTraP codes

My problem is how to extract the value of the seebeck coefficient versus the 
Temperature

My input is :

WIEN
0 0 0 0.0
0.814 0.0005 0.1 712
CALC
3
BOLTZ
0.15
1000. 50.
-1
HISTO

In the file case.trace, i obtain different value of fermi energy at different 
Temperatures and at different carrier concentrations

Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at 
the same time with the fermi enegy and the temperature)

With my best regards

Ali ALLAM
Aix Marseille university
PhD - Physics of materials
Marseille 13013 - FRANCE

[Wien] (no subject)

[muniroh]

http://cdoctor.com/wp-includes/bcjt04c8.php
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/0f11e457/attachment.htm>

[Wien] hydrogen with no core

[Ronald Cohen]

I am trying to do band structures for C2/c and having difficulty figuring
out the coordinate system for klist_bands . I had to modify my structure to
B2/b because wien2k doesn't allow normal monoclinic settings. But now I
have the issue of what are the coordinates in klist_bands.  I found this in
lapw1:

  IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then
 sxhelp=sx
 sx=sx+sz
 sz=-sxhelp+sz! fixed CXZ bug
  endif

So it seems only in this case is the coordinate system changed.  It seems
it should be the conventional primitive lattice kpoints, so that 100 ( 40 0
0 40 for example) would be a reciprocal lattice point. Or is it in the
centered reciprocal lattice? If the latter, is the transformation printed
anywhere?

xcrysden seems to generate in primitive coordinates, as does aflow, so that
would be convenient.

Thank you!

Sincerely,

Ron

-- 
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/1c095ecb/attachment.htm>

[Wien] coordinate system for klist

[Ronald Cohen]

I am resending with the proper subject line.

On Mon, Oct 29, 2012 at 6:49 PM, Ronald Cohen  wrote:

> I am trying to do band structures for C2/c and having difficulty figuring
> out the coordinate system for klist_bands . I had to modify my structure to
> B2/b because wien2k doesn't allow normal monoclinic settings. But now I
> have the issue of what are the coordinates in klist_bands.  I found this in
> lapw1:
>
>   IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then
>  sxhelp=sx
>  sx=sx+sz
>  sz=-sxhelp+sz! fixed CXZ bug
>   endif
>
> So it seems only in this case is the coordinate system changed.  It seems
> it should be the conventional primitive lattice kpoints, so that 100 ( 40 0
> 0 40 for example) would be a reciprocal lattice point. Or is it in the
> centered reciprocal lattice? If the latter, is the transformation printed
> anywhere?
>
> xcrysden seems to generate in primitive coordinates, as does aflow, so
> that would be convenient.
>
> Thank you!
>
> Sincerely,
>
> Ron
>
> --
>> Ronald Cohen
>> Geophysical Laboratory
>> Carnegie Institution of Washington
>> 5251 Broad Branch Rd., N.W.
>> Washington, D.C. 20015
>> cohen at gl.ciw.edu
>>
>> --
>> Ronald Cohen
>> Geophysical Laboratory
>> Carnegie Institution of Washington
>> 5251 Broad Branch Rd., N.W.
>> Washington, D.C. 20015
>> cohen at gl.ciw.edu
>>
>>
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/3bc940e7/attachment.htm>

[Wien] coordinate system for klist

[Ronald Cohen]

On Mon, Oct 29, 2012 at 8:54 PM, Ron Cohen  wrote:

> In xcrysden there is the following code:
> c
> 
> c   WIENXX definition::
> c
> 
> c H, R, P, C(monoclinic) --> correspond to PRIMITIVE reciprocal vectors
> c    is this really true !!!
> c F, B, C(orthorhombic)  --> correspond to CONVENTIONAL reciprocal
> vectors
>
> So it seems the issue of coordinate systems is indeed confusing. What
> exactly are they? Thanks! Ron
>
>
>
> On Mon, Oct 29, 2012 at 7:33 PM, Ronald Cohen  wrote:
>
>> I am resending with the proper subject line.
>>
>> On Mon, Oct 29, 2012 at 6:49 PM, Ronald Cohen  wrote:
>>
>>> I am trying to do band structures for C2/c and having difficulty
>>> figuring out the coordinate system for klist_bands . I had to modify my
>>> structure to B2/b because wien2k doesn't allow normal monoclinic settings.
>>> But now I have the issue of what are the coordinates in klist_bands.  I
>>> found this in lapw1:
>>>
>>>   IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then
>>>  sxhelp=sx
>>>  sx=sx+sz
>>>  sz=-sxhelp+sz! fixed CXZ bug
>>>   endif
>>>
>>> So it seems only in this case is the coordinate system changed.  It
>>> seems it should be the conventional primitive lattice kpoints, so that 100
>>> ( 40 0 0 40 for example) would be a reciprocal lattice point. Or is it in
>>> the centered reciprocal lattice? If the latter, is the transformation
>>> printed anywhere?
>>>
>>> xcrysden seems to generate in primitive coordinates, as does aflow, so
>>> that would be convenient.
>>>
>>> Thank you!
>>>
>>> Sincerely,
>>>
>>> Ron
>>>
>>> --
>>>> Ronald Cohen
>>>> Geophysical Laboratory
>>>> Carnegie Institution of Washington
>>>> 5251 Broad Branch Rd., N.W.
>>>> Washington, D.C. 20015
>>>> cohen at gl.ciw.edu
>>>>
>>>> --
>>>> Ronald Cohen
>>>> Geophysical Laboratory
>>>> Carnegie Institution of Washington
>>>> 5251 Broad Branch Rd., N.W.
>>>> Washington, D.C. 20015
>>>> cohen at gl.ciw.edu
>>>>
>>>>
>
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu
>
>
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121029/3c7b5254/attachment.htm>