The problem can only be related to the input, i.e. you are trying a
calculation with QTL in case.in2c, not with TOT.
I'm aware of a problem in x lapw2 -so -qtl -p -up/dn
which seems to match your error message.
I've found the problem and it will be fixed in the next release.
If you want to
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
or with
x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up
unless I did something as I reported yesterday.
Cheers,
Jianxin
On 4/13/14 8:58 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Zhu, Jianxin
Sent: Sunday, April 13, 2014 12:02 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw2 help031 missing error
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw2 help031 missing error
Peter and David,
It looks like I didn't encounter the problem either with
x lapw2 -so -qtl -p -up/dn
or with
x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up
unless I did something as I reported yesterday
4 matches
Mail list logo
