Thanks Peter, in version 13 I do not have this problem any more.
Igor
On 3/13/2014 4:19 PM, Peter Blaha wrote:
With my sources both struct files work without problems (both during
init_lapw as well as for 2 scf cycles).
Are you using version 13 ? (although my version might be updated).
Can y
Hi Peter,
nn finds inequivalent atoms. If I I take converged results from the
other struct file and just change the unit cell, lapw0 complains about
some angle not being equal to 90.
I was using vesrion 12.
Let me try the lates one, maybe it will help.
Thanks
Igor
On 3/13/2014 4:19 PM, Pet
With my sources both struct files work without problems (both during
init_lapw as well as for 2 scf cycles).
Are you using version 13 ? (although my version might be updated).
Can you be more specific: Which program "bombs" ? How ?
Peter
Am 13.03.2014 17:56, schrieb mazin:
Hi,
I am working
Hi Xavier,
Thanks for your effort, but my problem is unrelated with the one you
refer to.
I have two IDENTICAL struct files, differing only in numerical values
for the lattice parameters (slightly), incidentally, both were generated
by cif2struct, and one of them works and the other doesn't.
here is the correct message :
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08149.html
Xavier Rocquefelte a écrit :
Dear Igor,
Here is a nice reply from Peter (he did some time ago)
www.mail-archive.com/search?q=C2%2Fm&l=wien%40zeus.theochem.tuwien.ac.at
Indeed, for
Dear Igor,
Here is a nice reply from Peter (he did some time ago)
www.mail-archive.com/search?q=C2%2Fm&l=wien%40zeus.theochem.tuwien.ac.at
Indeed, for such space-group only one setting is working properly.
Cheers
Xavier
mazin a écrit :
Hi,
I am working with a C2/m structure, the struct
Hi,
I am working with a C2/m structure, the struct file follows.
It appears that with some sets of a,b,c,gamma WIEN works fine and
produces meaningful results. With some other set it fails to find the
right symmetry and bombs. An example of the setting that works:
27.031372 26.390653 8.947710
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