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[Yongting Ma <ytma@gwu.edu>]

Hello,
I have tried it again, but it is ERROR,
xred is like
> 0.0000000000    0.0000000000    0.0000000000
> 0.5000000000    0.5000000000    0.5000000000
> 0.0000000000    0.5000000000    0.5000000000
> 0.5000000000    0.0000000000    0.5000000000
> 0.5000000000    0.5000000000    0.0000000000
> 

Input rprim and acell gives vanishing unit cell volume. This indicate linear 
dependency between primitive lattice vectors 
Action: correct either rprim or acell in input file.

Can you help me check it again. 
Thank you.
Have a nice day.
----- Original Message -----
From: 889180013@s89.tku.edu.tw
Date: Wednesday, May 26, 2004 9:51 am
Subject: [abinit-forum] Re: calculation on BaTiO3

> Hello,
> I remember the structure of BaTiO3 is cubic or tetragonal ...
> The rprim you give should be FCC case.
> And I didn't read your red value.
> For cubic try,
> acell 3*7.57
> (don't give the rprim, default to 100010001)
> xred
> 0.0000000000    0.0000000000    0.0000000000
> 0.5000000000    0.5000000000    0.5000000000
> 0.0000000000    0.5000000000    0.5000000000
> 0.5000000000    0.0000000000    0.5000000000
> 0.5000000000    0.5000000000    0.0000000000
> 
> Best regards,
> ChiCheng
> 
> -----------------------------------
> Hi All,
> I have an input file for calculation
> # BaTiO3 :optimization of the lattice parameter
> #convergence with respect to k point.
> ndtset 2
> getwfk -1
> #definition of the occupation numbers
> occopt 4
> tsmear 0.05
> #definition of the k-point grids
> kptopt 1
> nshiftk 4
> shiftk 0.5 0.5 0.5
>       0.5  0.0 0.0
>       0.0  0.5 0.0
>       0.0  0.0 0.5
> ngkpt1   2 2 2
> ngkpt2   4 4 4
> #definition of the unit cell
> acell   3*3.90
> rprim   0.0  0.5 0.5
>        0.5  0.0 0.5
>        0.5  0.5 0.0
> #optimization of the lattice parameters
> optcell   2
> ionmov    3
> ntime     10
> dilatmx  1.05
> ecutsm    0.5
> #Definition of the atom types
> ntypat   3
> znucl    56 22 8
> #Definition of the atoms
> natom 5
> typat 1 2 3 3 3
> xred
>         
> #Exchange-correlation functional
> ixc 1
> Defnition of the planewave basis set
> ecut 45.0
> #definiton of the SCF procudure
> nstep  20
> toldfe  1.0d-6
> diemac   12.0
> But the code log out 
> chkdilatmx: ERROR
> The new primitive vectors rprimd are too large with to the old 
> rprimd and the accpmpanging dilatmx: this large of unit cell 
> parameters is not allowed by the present value  You nee at least 
> dilatmx=6.417E+02
> 
> However, I modified the input parameter dilatmx=6.417E+02, but the 
> calculation is wrong
> by the way, the code can't recognize the space group.
> How can I mofified the input parameter and get the result.
> Thanks a lot.
> 
> 
>