The ABINIT Users Mailing List ( CLOSED )

["WANG Yuan Xu" <wang.yuanxu@nims.go.jp>]

Dear Dr. Andrew M. Rappe,

How should write case.param file

such as Ti atom,
3s2 3p6 3d2 4s2



        

Best 
WANG Yuan Xu
National Institute for Materials Science
Computational Materials Science Center
Namiki 1-1, Tsukuba 305-0044, Japan
Phone +81-29-8513354-8092; Fax +81-29-8531207
wang.yuanxu@nims.go.jp
2004-09-10


======= 2004-09-10 12:18:37 you wrote=======

>Dear Dr. Wang,
>
>We have found that our OPIUM pseudopotentials (see 
>http://opium.sourceforge.net) give quite good results for BaTiO3.  I 
>would encourage you to try the OPIUM code.
>
>Sincerely,
>Andrew
>
>On Sep 9, 2004, at 8:03 PM, WANG Yuan Xu wrote:
>
>> Dear all，
>>
>> I optimmize the lattice constant cubic BaTiO3 by abinit. But the 
>> result lattice constant(7.909) is larger 5% than experimental 
>> one(7.55).
>> Could you tell me the reason?
>> I have test the k-points and ecut.
>>
>>  ndtset 1
>> getwfk -1
>>  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
>>  ngkpt   4 4 4
>> acell 3*7.07
>> angdeg 90 90 90
>>  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
>>  optcell   1
>>  ionmov   3
>>  ntime     30
>>  dilatmx  1.4
>>  ecutsm    0.5
>>  ntypat   3
>>  znucl    56 22 8
>>  natom 5
>>  typat 1 2 3 3 3
>>  ixc 1
>>  ecut 40.0
>>  nstep  60
>>  toldfe  1.0d-5
>>  diemac   12.0
>>
>>      
>>
>> Best
>>
>>
>> WANG Yuan Xu
>> National Institute for Materials Science
>> Computational Materials Science Center
>> Namiki 1-1, Tsukuba 305-0044, Japan
>> Phone +81-29-8513354-8092; Fax +81-29-8531207
>> wang.yuanxu@nims.go.jp
>> 2004-09-10
>> <bto.in>
>Dear Dr. Wang,
>
>
>We have found that our OPIUM pseudopotentials (see
>http://opium.sourceforge.net) give quite good results for BaTiO3.  I
>would encourage you to try the OPIUM code.
>
>
>Sincerely,
>
>Andrew
>
>
>On Sep 9, 2004, at 8:03 PM, WANG Yuan Xu wrote:
>
>
><excerpt>Dear all<fontfamily><param>Hiragino Kaku Gothic Pro</param>，
>
>
></fontfamily>I optimmize the lattice constant cubic BaTiO3 by abinit.
>But the result lattice constant(7.909) is larger 5% than experimental
>one(7.55).
>
>Could you tell me the reason?
>
>I have test the k-points and ecut.
>
>
> ndtset 1 
>
>getwfk -1
>
> 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
>
> ngkpt   4 4 4
>
>acell 3*7.07
>
>angdeg 90 90 90
>
> 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
>
> optcell   1 
>
> ionmov   3 
>
> ntime     30
>
> dilatmx  1.4
>
> ecutsm    0.5
>
> ntypat   3
>
> znucl    56 22 8
>
> natom 5
>
> typat 1 2 3 3 3
>
> ixc 1 
>
> ecut 40.0
>
> nstep  60
>
> toldfe  1.0d-5
>
> diemac   12.0
>
>
>       
>
>
>Best
>
>
>
>WANG Yuan Xu
>
>National Institute for Materials Science
>
>Computational Materials Science Center
>
>Namiki 1-1, Tsukuba 305-0044, Japan
>
>Phone +81-29-8513354-8092; Fax +81-29-8531207
>
>wang.yuanxu@nims.go.jp
>
>2004-09-10
>
><<bto.in></excerpt>

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