The 4D is option 7 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html
]:
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
I think that only worked correctly when the gamma angle was the one that
was greater than 90 (e.g., in your case it would likely need to be
alpha=90 degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html
On 8/23/2020 11:42 AM, shamik chakrabarti wrote:
Dear wien2k users,
During 4D optimization of a monoclinic system
(file attached) I have obtained an error as described below;
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -4.50517
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
'FERMI' - ENERGY OF UPPER BOUND :3003.00451
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.00000
'FERMI' - ADD 112.00000
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0003.156
'FERMI' - NOS **************************************************
What is the meaning of this error & how to get out of it?
I have two more queries:
(1) During 4D optimization, I am also expecting the change in the
value of Gamma, but it remains the same along with all structures
produced by x optimize & also in the case_default.struct the Gamma is
not changing. why so?
(2) In my structure, I have alpha=90 degree, beta = 104.15 degrees,
Gamma=90 degree. Whether the code will change the beta of my structure
or I have to change the lattice parameter a to b, b to c & c to a to
produce alpha to beta, beta to gamma & gamma to alpha?
Looking forward to your reply in this regard. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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