[Wien] Error in LAPW2

[Gavin Abo]

Summary of possible causes and solutions:

a) Something went wrong previously (wrong input, diverging scf) --> no 
reasonable eigenvalues
     - 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html

b) NUME is too small. Increase NUME and recompile. Also, check about 
NMATMAX and the matrix size (:RKM).
     - 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html
     - 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html

c) Emax is too low in case.in1 (not enough eigenvalues)

d) Change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)
     - 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html

e) Use more k-points

On 11/19/2014 5:24 AM, Amine Slassi wrote:
> Hello,
> I tried to calculate the ground state energy of a metallic system. but 
> the SCF stopped at LAPW2 with a errors message:
>
> Error in LAPW2
>  'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  -9.35915
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>  'FERMI' - ENERGY OF UPPER BOUND     : 3.01236
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 62.00000
> 'FERMI' - ADD 62.00000
>  'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.7900.0160.1041.340
>  'FERMI' - NOS **************************************************

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