[Wien] Fermi error again

[Torsten Andersen]

Dear Nandan,

I would suspect a compiler error on the SGI. Does it work for other cases?

If so, do you get the same results for any case on both machines?

Best regards,
Torsten Andersen.

Nandan Tandon wrote:
> 
> I had sent the following querry sometime back without getting any 
> response. now, i have even tried different option in the in2c file such 
> as GAUSS and TEMP but i still get only 2 energy eigen values as 
> mentioned below and the program stops with "error in lapw2" (on the SGI 
> machine).
> Please give me some suggestions.
> 
> Regards,
> 
> Nandan.
> 
> 
> 
> I am performing a 72 atom system calculation on two machines:
> 1. SGI Altix (itanium 2) with shared memory (32Gb).
>    NUME=5000 and NMATMAX=10000
> 2. PIV 1GB RAM, 2.0GHz
>    NUME=2000 and NMATMAX=10000
> 
> I am trying to get the self consistancy over single k-point, with TETRA 
> option in case.in2c file. The first 3 lines of the case.in2c on both the 
> above machines are:
> 
> TOT             (TOT,FOR,QTL,EFG,FERMI)
>       -9.0     650.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> 
> The total number of eigen values evaluated are:
> Machine 1---> 2                   Machine 2--->678
> 
> 
> On the machine 1 the SCF cycle ends with error in lapw2c
> 
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> 
> The energy range in the case.in1c file is identical too.
> My question is, why does the same 72 atom system give 2 different 
> results on different machines? Is there some other parameter which has 
> to be changed on the machine 1 for successful SCF completion?
> 
> I am using the same version of WIEN2K on both the machines (VERSION 
> WIEN2k_04.10 (Release 8/10/2004), which i am in the process of updating 
> to the latest version).
> 
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/