Is this a "cubic" structure or not ???
with cubic symmetry c/a optimization is not allowed without breaking the
symmetry.
Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ?
Am 18.06.2013 16:09, schrieb mouhamed mahdi:
Dearwien2k users
i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8%
and i got this error:
ERROR status in GdCo2_coa__-8.0
stop error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
FERMI - Error
the file uplapw2.error contains :
Error in LAPW2
'FERMI' -EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP INEFI
'FERMI' - ENERGY OF LOWER BOUND : -0.91514
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
'FERMI' - ENERGY OF UPPER BOUND : 3.00392
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.00000
'FERMI' - ADD 56.00000
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.1140.1020.0001.116
'FERMI' - NOS **************************************************
any helpPLZ
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