[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[Jian-Xin Zhu]

Dear Prof. Blaha,

It works!

Do you have a comment on my following observation?

>> Also I noticed in the case folder, the case.in1c is empty but the  
>> case.in2c is not empty.
>> It was just because of the file case.in1c being empty that I failed  
>> to run x kgen -so.
>> Of course, I also failed to run x lapw1 -c  and x lapwso -c.



Thanks for the help.

Jianxin


On Jan 15, 2010, at 1:52 AM, Peter Blaha wrote:

> As far as I remember, xcrysden does not support   -so
>
> It wants to read the eigenvalues from a file    case.output1
>
> However, with spin-orbit the program lapwso creates  case.outputso.
>
> Thus, try to fool xcrysden by      cp case.outputso case.output1
> (and use a similar trick for parallel calc.)
>
> Jian-Xin Zhu schrieb:
>> Dear Prof. Blaha and Wien2k users,
>> I searched through the archive again and found Prof. Blaha has  
>> suggested using cat case.output1_1 case.output1_2 ... > case.output1
>> after the procedure
>>> x lapw1 -p
>>> x lapwso -p
>>> x lapw2 -so -fermi -p
>> and render the Fermi surface in xcrysden.
>> I will give it a try.
>> An issue not related to "-p" option ---
>> Even if  I can display the Fermi surface in the Xcrysden for my PM  
>> case with spin-orbit coupling,
>> the displayed Fermi surface does not make any sense, when I check  
>> it with the band spaghetti plot.
>> Is this the issue of XCrySDen?
>> Also I noticed in the case folder, the case.in1c is empty but the  
>> case.in2c is not empty.
>> It was just because of the file case.in1c being empty that I failed  
>> to run x kgen -so.
>> Of course, I also failed to run x lapw1 -c  and x lapwso -c.
>> Thanks,
>> Jianxin
>> On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote:
>>> Dear Prof. Blaha and Wien2k users,
>>>
>>> I am trying to plot the Fermi surface in XCrySDen for a system  
>>> with spin-orbit coupling.
>>> After I finish the self-consistency calculations by
>>> run_lapw -so -cc 0.0001 -i 40 -p
>>>
>>> I save the data and start the following to prepare the data for  
>>> Fermi surface plotting with XCrySDen (k points have been prepared  
>>> without shift as
>>> required by XCrySDen) ---
>>>
>>> x lapw1 -p
>>> x lapwso -p
>>> x lapw2 -so -fermi -p
>>>
>>> I then start the XCrySDEN and select
>>> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render  
>>> Fermi Surface
>>> I then got error in reading the  data.
>>> Note the panel of XCrySDen: Fermi Surface Preparation does not  
>>> provide the case to run the calculations with spin-orbit coupling,  
>>> that is,
>>> "x lapw2 -so -fermi"
>>>
>>> If I take off the -p option above, and I can plot the Fermi  
>>> surface successfully.
>>> It makes me wonder whether I have missed some steps when -p option  
>>> is used.
>>> I do notice that the file case.energy is empty when x lapw1 -p is  
>>> executed.
>>> So I try running "x  sumpara -d" after finishing "x lapw2 -so - 
>>> fermi -p", to no avail.
>>>
>>> I searched through the Wien2k archive and could not  find a  
>>> discussion on this issue.
>>>
>>> Your help/advice is appreciated.
>>>
>>> Jianxin
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
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>>> Wien mailing list
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