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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