[Wien] Fermi error again

[Nandan Tandon]

Thanks for your reply.
Yes, i get same results for other 32 atom systems and smaller systems 
which i have been working on, and as i mentioned the version is also the 
same.

Regards,

Nandan.

On Tue, 14 Feb 2006, Torsten Andersen wrote:

> 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).
>> 
>> 
>
>

-- 
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Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684 
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