[Wien] Error in LAPW0

[AJAY SINGH VERMA]

Dear users,
can everybody will tell me the reason and how to remove the below error

  Error in LAPW0
 'LAPW0' - IORD .EQ. 0

thanking you
ajay
  
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[Wien] Error in LAPW0

[Gavin Abo]

It means that there is a problem with the case.struct file.  It could 
not read the "NUMBER OF SYMMETRY OPERATIONS".

On 12/1/2012 12:45 AM, AJAY SINGH VERMA wrote:
> Dear users,
> can everybody will tell me the reason and how to remove the below error
>
>   Error in LAPW0
>  'LAPW0' - IORD .EQ. 0
>
> thanking you
> ajay
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Error in LAPW0

[Tuo Cai]

Dear wien2k users, 


I have calculated a structure of 66 atoms, however, when it run in lapw0, error 
was coming.


Error in LAPW0
 'SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
 'SETFF1' - KKK=   0   0   1   
 'SETFF1' - IIx=   0   0   1   
 'SETFF1' - IFFT=  20   2 




Thanks a lot!


Tuo Cai




--

▲▲▲
Tuo Cai （Ph.D. candidate 2011）
Materials Fatigue and Fracture Division,
Shenyang National Laboratory for Materials Science,
Institute of Metal Research, Chinese Academy of Sciences,
72 Wenhua Road, Shenyang, 110016, P. R. China
Tel: +86-24-83978023
Email: tcai...@imr.ac.cn; tuo...@gmail.com
▲▲▲


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[Wien] Error in Lapw0

[Tuo Cai]

Dear wien2k users, 


I have calculated a structure of 66 atoms, however, when it run in lapw0, error 
was coming.


Error in LAPW0
 'SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
 'SETFF1' - KKK=   0   0   1   
 'SETFF1' - IIx=   0   0   1   
 'SETFF1' - IFFT=  20   2 




Thanks a lot!


Tuo Cai




--

▲▲▲
Tuo Cai （Ph.D. candidate 2011）
Materials Fatigue and Fracture Division,
Shenyang National Laboratory for Materials Science,
Institute of Metal Research, Chinese Academy of Sciences,
72 Wenhua Road, Shenyang, 110016, P. R. China
Tel: +86-24-83978023
Email: tcai...@imr.ac.cn; tuo...@gmail.com
▲▲▲


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[Wien] Error in lapw0

[muhammed thaha hashim]

Dear All,

I am running Wien2k 32bits on Linux (Arch) operating system.

I am a grad student. My goal is to evaluate the performance of Wein2k on
distributed systems.

Currently, I am running Wien2k on my laptop. My goal is to find the time
taken at various stages (lapw0, lapw1, lapw2,sumpara) in the workflow of
wien2k.

The steps that I followed are:

cp atype/*.* .
head -2 atype.in1 | split -1
cat xab | sed "s/.\../5.5/g" >> xaa
tail -24 atype.in1 >> xaa
cat xaa > atype.in1
rm xa*
time -p x -d lapw0
time -p lapw0 lapw0.def

time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def
produces a single line of error namely LAPW0 - Error.

The content of lapw0.error is as follows

 'LAPW0' - can't open unit:
5
 'LAPW0' -filename:
wien2k.32bits.in0
 'LAPW0' -  status: old  form: formatted

What is the reason for this error? Could somebody please guide me through
this.

Thanks for any guidance/help
Hope everybody is having a good day!!

Regards,
*Thaha Muhammed*
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Re: [Wien] Error in LAPW0

[Gavin Abo]

As the error shows, the IFFTz value of 2 is less than 2*(KKKz+1) = 4, 
where KKKz is 1. In case.in0, you could increase the IFFTz or IFFTfactor 
or the recommend way is to set all three values of IFFTx,y,z to 0 to let 
Wien2k try to redetermine the values for IFFTx,y,z.


On 6/30/2013 6:49 AM, Tuo Cai wrote:


Dear wien2k users,

I have calculated a structure of 66 atoms, however, when it run in 
lapw0, error was coming.


Error in LAPW0
 'SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
 'SETFF1' - KKK=   0   0   1
 'SETFF1' - IIx=   0   0   1
 'SETFF1' - IFFT=  20   2

Thanks a lot!

Tuo Cai

--
???
Tuo Cai (Ph.D. candidate 2011)
Materials Fatigue and Fracture Division, 

Shenyang National Laboratory for Materials Science, 

Institute of Metal Research, Chinese Academy of Sciences, 


72 Wenhua Road, Shenyang, 110016, P. R. China
Tel: +86-24-83978023
Email: tcai...@imr.ac.cn ; tuo...@gmail.com 


???


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Re: [Wien] Error in lapw0

[Gavin Abo]

Did you create the file wien2k.32bits.in0?  The file is usually created 
by executing init_lapw.


On 5/19/2015 5:51 AM, muhammed thaha hashim wrote:

Dear All,

I am running Wien2k 32bits on Linux (Arch) operating system.

I am a grad student. My goal is to evaluate the performance of Wein2k 
on distributed systems.


Currently, I am running Wien2k on my laptop. My goal is to find the 
time taken at various stages (lapw0, lapw1, lapw2,sumpara) in the 
workflow of wien2k.


The steps that I followed are:

cp atype/*.* .
head -2 atype.in1 | split -1
cat xab | sed "s/.\../5.5/g" >> xaa
tail -24 atype.in1 >> xaa
cat xaa > atype.in1
rm xa*
time -p x -d lapw0
time -p lapw0 lapw0.def

time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def 
produces a single line of error namely LAPW0 - Error.


The content of lapw0.error is as follows

 'LAPW0' - can't open unit: 5
 'LAPW0' -filename: wien2k.32bits.in0
 'LAPW0' -  status: old  form: formatted

What is the reason for this error? Could somebody please guide me 
through this.


Thanks for any guidance/help
Hope everybody is having a good day!!

Regards,
*Thaha Muhammed*
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Re: [Wien] Error in lapw0

[Peter Blaha]

You must learn a few basics of wien2k.

After installation of wien2k on your laptop, execute   userconfig_lapw
This will setup the environment, such that you can run wien2k in any directory
(but NEVER in "WIENROOT" (your installation directory).

I guess all your files are namedatype.*

Then, you must do the calculations always in a directory named   atype.

WIEN2k has lots of timings implemented itself.

The "x" command has a time statement in it and gives you the time anyway.

run_lapw -i 1executes all steps and writes the timings into case.dayfile.

In addition, all major outputfiles (case.output0/1/2) have detailed timing 
information
in it.

And finally: when you edit case.in1, it affects the time of lapw1 (and maybe 
later of lapw2),
but not of lapw0.


Currently, I am running Wien2k on my laptop. My goal is to find the time taken 
at various stages (lapw0, lapw1, lapw2,sumpara) in the workflow of wien2k.

The steps that I followed are:

cp atype/*.* .
 head -2 atype.in1 | split -1
 cat xab | sed "s/.\../5.5/g" >> xaa
 tail -24 atype.in1 >> xaa
 cat xaa > atype.in1
 rm xa*
 time -p x -d lapw0
 time -p lapw0 lapw0.def

time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def produces a 
single line of error namely LAPW0 - Error.

The content of lapw0.error is as follows

  'LAPW0' - can't open unit:  5
  'LAPW0' -filename: wien2k.32bits.in0
  'LAPW0' -  status: old  form: formatted

What is the reason for this error? Could somebody please guide me through this.

Thanks for any guidance/help
Hope everybody is having a good day!!

Regards,
*Thaha Muhammed*


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] Error in LAPW0 (For volume change of +6%)

[Mojtaba Zareii]

Hi dear wien2k users
I want to simulate the LaNi5H7 compound. To do this, I first found the
optimum RKmax equal to 4.5. Then, For finding the equilibrium volume,
I used "Optimize Prog." (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u.
for La, Ni, H atoms respectively.). The variation of volume was set as
-9, -6, -3, 0, 3, 6 and 9 in %.
During the optimization, the scf cycles were done successfully for -9,
-6, -3, 0, 3% volume changes, But the scf cycle was stop for +6% with
the following error:
Error in LAPW0
 'SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
 'SETFF1' - KKK=  30 -15   0
 'SETFF1' - IIx=  30 -15   0
 'SETFF1' - IFFT=  60  60  96
To solve the problem I also changed RKmax of 3.5 and 4, but the same
error stop the program in the same volume (+6 %).
Would you please help me with this problem?
Thank you
M. Zareii

[Wien] Error in LAPW0 (For volume change of +6%)

[Peter Blaha]

Why would you change RKmax when a problem occurs in lapw0 ??

Increase the FFT-grid in case.in0 (either the 3 numbers explicitly or the
multiplicative factor).

Most likely you should also rerun the previous volumes (starting from the 
converged
results) with the modified case.in0 file.

Am 17.04.2012 16:49, schrieb Mojtaba Zareii:
> Hi dear wien2k users
> I want to simulate the LaNi5H7 compound. To do this, I first found the
> optimum RKmax equal to 4.5. Then, For finding the equilibrium volume,
> I used "Optimize Prog." (Gmax=18, MT radii of 2.35, 1.79 and 0.9 a.u.
> for La, Ni, H atoms respectively.). The variation of volume was set as
> -9, -6, -3, 0, 3, 6 and 9 in %.
> During the optimization, the scf cycles were done successfully for -9,
> -6, -3, 0, 3% volume changes, But the scf cycle was stop for +6% with
> the following error:
> Error in LAPW0
>   'SETFF1' - ifft too small in xcpot3
>   'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3
>   'SETFF1' - KKK=  30 -15   0
>   'SETFF1' - IIx=  30 -15   0
>   'SETFF1' - IFFT=  60  60  96
> To solve the problem I also changed RKmax of 3.5 and 4, but the same
> error stop the program in the same volume (+6 %).
> Would you please help me with this problem?
> Thank you
> M. Zareii
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-- 

   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/
--