[Wien] Error during abc & gamma (4D) optimization of a monoclinic system

 

shamik chakrabarti Sun, 23 Aug 2020 10:42:48 -0700

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

Nb2Se3_all_min_initial.struct
Description: Binary data

 

 The answer

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html