[Wien] lapw2.def failed ???

[Lyudmila Dobysheva]

On 25.06.2012 08:12, susanta mohanta wrote:
> we are facing a strange kind of problem in 3*3*3 (2*2*2 case
> also)supercell calculation of
> antiferromagnetic Cr. The system shows an error like this
>>    stop error
> error: command   /home/mishra/wien2k/lapw2 uplapw2.def   failed
> 2.808u 0.184s 0:02.00 149.0%	0+0k 0+968io 0pf+0w
>    0.775463595415941        754.996137720228        755.043014519304
>>    lapw2 -up   	(23:58:22)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.775463587848595
>>    lapw1  -dn    	(23:57:00) 336.505u 3.180s 1:21.52 416.6%	0+0k 0+166840io 0pf+0w
>>    lapw1  -up    	(23:55:40) 338.905u 3.136s 1:19.75 428.8%	0+0k 0+166816io 0pf+0w
> :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
>>    lapw0 	(23:55:12) 27.109u 0.240s 0:27.37 99.8%	0+0k 0+7400io 0pf+0w
> Though the system seems to be converging completely, the error comes at
> the last cycle.

Dear Susanta,

In the last iteration, after force convergence achieved, the runsp_lapw 
changes option TOT to FOR in the file case.in2, and lapw2 is to make, in 
addition, calculation of valence constituent of the force.

1. Try to find the exact place of the stop.
Look in the file in2, is it o'k? Compare it with the previous one.
What says error file (uplapw2.error)?
How program works without parallelization?

 > The problem is only seen in the latest version of wien2k, there is no
 > problem in the older version,
Which version exactly you tested? where it works and where does not?

2. Start from beginning with option FOR in in2 file. Check if it works - 
I mean first iterations.

3. Continue the calculation with clmfiles after scf cycle and in a new 
directory (take this new in2 file with option FOR). What happens?

Best wishes
   Lyudmila Dobysheva
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