[Wien] Fermi error again

[Nandan Tandon]

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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