[Wien] spacegroup p31m

[Michael Gurnett]

Is there an easy way of recovering the freedom of z or do I need to go to a 
P1 symmetry

Thanks

----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, September 08, 2005 2:56 PM
Subject: Re: [Wien] spacegroup p31m


> You have some local rotation matrices, thus "z" points sometimes into
> the x direction,....
>
>> No. all axis are correct. Here is the struct file. Maybe something else 
>> is
>> wrong
>>
>> Michael
>>
>> ----- Original Message ----- From: "Stefaan Cottenier"
>> <Stefaan.Cottenier at fys.kuleuven.be>
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> Sent: Thursday, September 08, 2005 12:50 PM
>> Subject: Re: [Wien] spacegroup p31m
>>
>>
>>
>> > I have a unit cell (slab with vacuum) that is spacegroup 157 p31m.
>> > All the atoms when viewed look ok, but when I look at the forces on
>> > the atoms from within analyse it apears that a number of the z
>> > positions are locked due to symmetry (forces show 0.0000). How can
>> > this be true? If I look at the space group all z positions should be
>> > free. What could the possible reasons for this be.
>>
>> The only guess I can make with this information: didn't sgroup swap e.g.
>> your b and c? You think you are looking at z-coordinates, but actually
>> they are y-coordinates.
>>
>> Stefaan
>>
>>
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>
>
>                                      P.Blaha
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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