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Dear Jianping,
In wien2k_11, high accuracy is needed for the atomic positions
in .struct.
Any deviation from these numbers, for example 0.3334 for 1/3,
might cause an error in init_lapw.
Make sure that in the .struct file that:
for all atomic positions, 1/3 and 2/3 are exactly 0.
atom number,e-lo,de (case.in1), repeat NX times
0 0 0 0 0number of atoms for which SO is switch
off; atomslapwso
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On 8 Feb 2012 10:40:01 bruce.tian wrote:
SO. everything is ok. Then I ran SCF with SO and I got error message
...
forrtl: severe (64): input conversion error, unit 5, file
/home/lapw/NiO-test1/NiO-test1.inso
From here you can see that an error is in the file case.inso.
Namely:
NX
Dear Arqum Hashmi,
In my opinion, the rotation is usually identity which means a unity matirx
and you manily need to determine the translation vector that shifts the spin-up
atoms
to spin-down atoms. Like in BCC Chromium:
1 0 0 0.5
0 1 0 0.5
0 0 1 0.5
Regards
Tomas K.
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Si2=0,0.5,0.26503
--
Swetarekha Ram,
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I guess that when you say you expect 2 formula units per unit cell, you
mean 2 formula units per *conventional* unit cell. However, WIEN2k needs
only the *primitive* unit cell. For a body centered group as this one,
the primitive cell is one half of the conventional one.
Stefaan
On
/N, Bairro Novo Horizonte
CEP 44036900 - Feira de Santana, Bahia, Brasil
Tel./Fax +55 75 31618086
http://www2.ecomp.uefs.br/ http://www.uefs.br/portal
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No, this matrix is NOT always the identity + a translation.
If you are not familiar with symmetry (eg. cannot understand which
symmetry operations would transform in Si the two atoms into each
other), than just forget the AFM option and just run it as
spin-polarized case.
Just meke sure that
Wrong case.inso file ???
Am 08.02.2012 20:49, schrieb Nilton:
Dear wien users,
I am calculating band structure of PbS with SO coupling. When I run
lapwso I got the error mensage
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