You might want to check what value you used for -ecut as I noticed a
WARNING from lstart of WIEN2k 21.1 if the default value of -6.0 is used:
username@computername:~/Desktop/test/LFP_opt$ ls
LFP_opt.struct
username@computername:~/Desktop/test/LFP_opt$ init_lapw -b -ecut -6.0
...
next is lstart
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
STOP LSTART ENDS
WARNING: 0.057 P CORE electrons leak out of MT-sphere !!!!
:WARNING: 0.057 P CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 2P* -9.172 -9.141
:WARNING: ORBITAL: 2P -9.104 -9.074
file .lcore created, scf-cycle with core-density superposition !
...
I see that your struct has P and O atoms. The ghostbands error your
encountering might be a common problem with struct files having those
atoms. You might want to search past posts to see if they can help with
that such as at the two links:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20276.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html
On 9/18/2021 4:37 AM, shamik chakrabarti wrote:
Dear Wien2k users,
I want to run a volume optimization for LiFePO4.
However, at the first iteration it shows a Ghost Band error. I have
attached the struct file (both initial & -2% decreased volume struct)
herewith this mail.
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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