Re: [Wien] Error in WIENNCM running in parallel mode

[Jianpeng Liu]

Dear Gavin,

Thank you for the helpful link! I think that's the bug!

Indeed I have fixed a bug of wienncm by modifying the lines related to
block size in zhcgst.f (SRC_lapw1), but here is one more...

It seems to me WIENncm is really out-of-dated, and there are quite a few
bugs to be fixed. I am using it because I thought it allows one to couple
external magnetic field to orbital magnetic moments by adding orbital
potentials, so I want to make sure here: Is it true that WIENncm allows the
coupling between external magnetic field and the *orbital* magnetic moment?
And one more question, for body-centered tetragonal system, is it possible
to plot Fermi-surface? Since WIENncm is too old, I can not assume that it
has  the features of the latest WIEN2k. If it doesn't do these things, then
I will switch to some other codes.

Thanks again for the help.

Jianpeng


On Thu, Sep 7, 2017 at 11:00 PM, Jianpeng Liu  wrote:

> Dear Gavin,
>
> Thank you for your prompt replay. I have checked that energy_1 has been
> properly generated. The lapw2.error says:
>  'FERMI' - number of k-points inconsistent when reading kgen
>  'FERMI' - check IN1 and KGEN files!
>
> I have generated the k mesh using initncm, and set the total number of k
> points in BZ as 216 (the system is body-centered tetragonal, and there is
> no symmetry of the magnetic state, so there is also 216 k points in the
> irreducible BZ). I set up the .machines file to divide the 216 points to 12
> processors, 18 k points for each processor. Then there is the problem:
> there are 18 k points in case.klist_1 ... case.klist_11, but in
> case.klist_12, there are only 16 k points, i.e., 2 kpoints are just
> missing. This is probably why the system complains with the k point error?
>
> Later I tried to change the method of determining the Fermi level from the
> linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then
> everything works. Still, two k points are missing in case.klist_12, but now
> the calculation runs well with 12 processors. Can I ask why the linear
> tetrahedra method fails, and why the two k points are missing?
>
> Best,
> Jianpeng
>
>
>
> On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo  wrote:
>
>> You might try checking the lapw2.error file. Does it show a problem with
>> the case.energy_1 file like in the post at:
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg07963.html
>>
>> If you have that same error, it might be that lapw1 failed in generating
>> the case.energy_1.  There are other files you may need to look for error
>> messages in as mentioned before in the mailing list archive [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg15549.html ].
>>
>>
>> On 9/7/2017 5:32 PM, Jianpeng Liu wrote:
>>
>> Dear Wien2k/Wienncm users and developers,
>>
>> I am learning to use wienncm to run some noncollinear-magnetism
>> calculations. I have compiled the code without any error report, and the
>> code runs well in serial mode. But if I run the same calculation in
>> parallel mode,  the calculation is always aborted at the lapw2 step, and  I
>> got the following error:
>>
>> FERMI - Error
>> cp: cannot stat `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp': No such file or directory
>> rm: cannot remove `.in.tmp1': No such file or directory
>>
>> The following is the .machine file:
>>
>> granularity:1
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>> 1:node91
>>
>> I would appreciate your help.
>>
>> Best,
>> Jianpeng
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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Re: [Wien] Error in WIENNCM running in parallel mode

[Gavin Abo]

Sorry, I currently don't know the answer to your question.  Maybe 
someone else does.


I don't know what version of WIEN2k that the WIENncm was branched and 
then modified from or what the last WIEN2k version it was kept up to 
date with.


The WIENncm page [ http://susi.theochem.tuwien.ac.at/reg_user/ncm/ ] 
shows the publication to cite being in 2004.  So it could be using code 
as old or older then the latest WIEN2k version that existed in 2004. 
Though, the WIENNCM/DOC/ncmdoc.pdf file is dated 2006.  So it may 
contain WIEN2k code as new as 2006.


Therefore, the WIENncm code might suffer from the same WIEN2k bugs found 
since 2006:


http://susi.theochem.tuwien.ac.at/reg_user/updates/

Perhaps the problem is caused by a possible bug in the lapw1cpara script 
similar to what was reported for the lapw1para script in the 2009 post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01365.html

Maybe you could try the proposed fix to see if it resolves the problem 
or not, which I think was given in the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01385.html

You could also give the lapw1cpara script from WIEN2k 17.1 a try, but it 
might be that it has new changes making it not compatible with WIENncm.


On 9/8/2017 12:00 AM, Jianpeng Liu wrote:

Dear Gavin,

Thank you for your prompt replay. I have checked that energy_1 has 
been properly generated. The lapw2.error says:

 'FERMI' - number of k-points inconsistent when reading kgen
 'FERMI' - check IN1 and KGEN files!

I have generated the k mesh using initncm, and set the total number of 
k points in BZ as 216 (the system is body-centered tetragonal, and 
there is no symmetry of the magnetic state, so there is also 216 k 
points in the irreducible BZ). I set up the .machines file to divide 
the 216 points to 12 processors, 18 k points for each processor. Then 
there is the problem: there are 18 k points in case.klist_1 ... 
case.klist_11, but in case.klist_12, there are only 16 k points, i.e., 
2 kpoints are just missing. This is probably why the system complains 
with the k point error?


Later I tried to change the method of determining the Fermi level from 
the linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, 
then everything works. Still, two k points are missing in 
case.klist_12, but now the calculation runs well with 12 processors. 
Can I ask why the linear tetrahedra method fails, and why the two k 
points are missing?


Best,
Jianpeng



On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo > wrote:


You might try checking the lapw2.error file. Does it show a
problem with the case.energy_1 file like in the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html


If you have that same error, it might be that lapw1 failed in
generating the case.energy_1.  There are other files you may need
to look for error messages in as mentioned before in the mailing
list archive [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html

].


On 9/7/2017 5:32 PM, Jianpeng Liu wrote:

Dear Wien2k/Wienncm users and developers,

I am learning to use wienncm to run some noncollinear-magnetism
calculations. I have compiled the code without any error report,
and the code runs well in serial mode. But if I run the same
calculation in parallel mode, the calculation is always aborted
at the lapw2 step, and  I got the following error:

FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

The following is the .machine file:

granularity:1
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91

I would appreciate your help.

Best,
Jianpeng


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Re: [Wien] Error in WIENNCM running in parallel mode

[Jianpeng Liu]

Dear Gavin,

Thank you for your prompt replay. I have checked that energy_1 has been
properly generated. The lapw2.error says:
 'FERMI' - number of k-points inconsistent when reading kgen
 'FERMI' - check IN1 and KGEN files!

I have generated the k mesh using initncm, and set the total number of k
points in BZ as 216 (the system is body-centered tetragonal, and there is
no symmetry of the magnetic state, so there is also 216 k points in the
irreducible BZ). I set up the .machines file to divide the 216 points to 12
processors, 18 k points for each processor. Then there is the problem:
there are 18 k points in case.klist_1 ... case.klist_11, but in
case.klist_12, there are only 16 k points, i.e., 2 kpoints are just
missing. This is probably why the system complains with the k point error?

Later I tried to change the method of determining the Fermi level from the
linear-tetrahedra method to Gaussian smearing, with eval=0.0005Ry, then
everything works. Still, two k points are missing in case.klist_12, but now
the calculation runs well with 12 processors. Can I ask why the linear
tetrahedra method fails, and why the two k points are missing?

Best,
Jianpeng



On Thu, Sep 7, 2017 at 9:17 PM, Gavin Abo  wrote:

> You might try checking the lapw2.error file. Does it show a problem with
> the case.energy_1 file like in the post at:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html
>
> If you have that same error, it might be that lapw1 failed in generating
> the case.energy_1.  There are other files you may need to look for error
> messages in as mentioned before in the mailing list archive [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html
> ].
>
>
> On 9/7/2017 5:32 PM, Jianpeng Liu wrote:
>
> Dear Wien2k/Wienncm users and developers,
>
> I am learning to use wienncm to run some noncollinear-magnetism
> calculations. I have compiled the code without any error report, and the
> code runs well in serial mode. But if I run the same calculation in
> parallel mode,  the calculation is always aborted at the lapw2 step, and  I
> got the following error:
>
> FERMI - Error
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
>
> The following is the .machine file:
>
> granularity:1
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
> 1:node91
>
> I would appreciate your help.
>
> Best,
> Jianpeng
>
>
> ___
> 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] Error in WIENNCM running in parallel mode

[Gavin Abo]

You might try checking the lapw2.error file. Does it show a problem with 
the case.energy_1 file like in the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html

If you have that same error, it might be that lapw1 failed in generating 
the case.energy_1.  There are other files you may need to look for error 
messages in as mentioned before in the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html 
].


On 9/7/2017 5:32 PM, Jianpeng Liu wrote:

Dear Wien2k/Wienncm users and developers,

I am learning to use wienncm to run some noncollinear-magnetism 
calculations. I have compiled the code without any error report, and 
the code runs well in serial mode. But if I run the same calculation 
in parallel mode,  the calculation is always aborted at the lapw2 
step, and  I got the following error:


FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory

The following is the .machine file:

granularity:1
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91
1:node91

I would appreciate your help.

Best,
Jianpeng
___
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