[Wien] Ghost band error found in LAPW2

[Peter Blaha]

Hi,

 From where is your structure ???

It has a composition of  8x( VPO_4 Na_2F_1.5),  which does not look right.

The first 8 Na atoms have very short unphysical Na-Na distances and many 
Bond-valence sums are too large. I guess the structure has at least 4 Na 
atoms too much.

------------------------------------

Ghostbands: Your info is not enough. You need to check the bottom of 
case.output2.
It tells you for which atom and which angular momentum (l-value) the 
problem occurs.


---------- Forwarded message ---------
From: *shamik chakrabarti* <shamik15041981 at gmail.com 
<mailto:shamik15041981 at gmail.com>>
Date: Thu, 26 Dec 2019 at 18:18
Subject: Ghost band error found in LAPW2
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
<mailto:wien at zeus.theochem.tuwien.ac.at>>


Dear Wien2k users,

                           We were trying to simulate the properties of 
a material containing 76 atoms. However, we have encountered an error

" l2main' - QTL-B.GT.15., Ghostbands, check scf files" in LAPW2 during 
the first cycle.

The origin of this error is still unknown to us. We have gone through 
the FAQ related to this error in wien2k as well as visited wien2k 
mailing list but still not able to solve.it <http://solve.it> yet.

Kindly help us to solve this issue for this case. We are sending the 
struct file and case.in1c here with this email for your reference.

Looking forward to hearing from you soon.

with regards,

-- 
Dr. Shamik Chakrabarti



-- 
Dr. Shamik Chakrabarti

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