The ABINIT Users Mailing List ( CLOSED )

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

Dear Masayoshi Mikami and all users,

        Thank you for your email!
    The pseudopotential file in my calculation is checked in bulk BaTiO3, the 
result is good.
    I set iscf =3, but in some Broyden step, the total energy oscillation 
very much. The option "iprcfc " should be changeed?
    Another  question, my system have 6points and 95 bands, so if I want to 
do parallel run by bands, how to set it?which option control from by "k 
points" to by "bands".

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 +81-29-8541207
wang.yuanxu@nims.go.jp
2004-10-15


======= 2004-10-14 10:20:01 you wrote=======

>Dear Wang Yuan Xu (and new subscribers),
>
>We would like to encourage you the followings:
>1)  Please follow our Netiquette as possible.
>       http://www.abinit.org/wws/arc/forum/2004-09/msg00015.html
>    In your case, information of your pseudopotentials is missing.
>    Are they from the ABINIT web page ? Otherwise, you made them.
>    If you made them, which electronic configuration is adopted for each 
>atom ?
>    Specifically, how about the electronic configuration of Ba and Ti ?
>
>2) This is a very FAQ. Please check this. You might have tried already
>    Dr. Steven Homolya's suggestion, didn't you ?
>       http://www.abinit.org/wws/arc/forum/2004-10/msg00028.html
>
>3) If you might still have the same situation, I feel that  your 
>initial geometry
>    may not be a good staring point for the SCF/geometry optimization.
>   (Such situation may happen more, if your model gets larger ...)
>    When I had such situation, I deliberately a bit distort surface 
>layers by hand,
>    considering chemical/physical situation as possible.
>    After accumulating experience, I managed to have my models converged 
>anyhow.
>   (I had posted such stories a bit a long ago on the forum ML...)
>
>In any case, before you start your own calculations,
>you might also want to try literature survey related to your models.
>(Thomson ISI "Web of Science" (if available), www.ingenta.com,
>  www.google.com, SCIRUS (http://www.scirus.com/srsapp/ ), ...)
>Not a few of them might be good starting points for your own 
>calculations.
>
>Good continuation & Good luck,
>Masayoshi
>
>P.S. We expect your positive feedbacks (i.e. summaries) to your threads.
>Thank you in advance !!
>
>On 2004/10/14, at 9:19, WANG Yuan Xu wrote:
>
>> Dear Abinit all users,
>>
>>      when optimize structure of BaTiO3 surface structure, i meet some 
>> error.      Some one can help me to tell me reason.
>>
>>
>>  scfcge : ERROR -
>>   Potential-based CG line minimization not converged after 13 restarts.
>>   Action : read the eventual warnings about lack of convergence.
>>   Some might be relevant. Otherwise, raise nband.
>> scfcge: WARNING -
>>   Potential-based CG line minimization has trouble to converge.
>>   The algorithm is restarted with more secure parameters.
>>  scfcge: actual    15-4-5   9.0426E-01 -6.173620786322E+02  3.1458E+01
>>  scfcge: predict            5.3498E-01 restart the algorithm
>>  scfcge:
>>  scfcge: start     15-5-0   0.0000E+00 -6.173637746669E+02  3.1505E+01
>>
>> input file:
>> ndtset   0
>>  kptopt  1
>>  ngkpt   10 10 1
>>  nshiftk 1
>>  shiftk  0.5 0.5 0.5
>>  acell   2*7.57875 52.991721
>> angdeg   90 90 90
>>  natom   23
>> ntypat   10
>>  znucl   8 8 8 8 8 22 22 22 56 56
>>  typat   1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10
>>  optcell  0
>>  ionmov   3
>>  ntime    100
>>  prtgeo 1
>>  prtcml 1
>>  ecutsm    0.5
>>  localrdwf 1
>>  ixc 3
>>  ecut 40
>>  nstep  600
>>  toldfe  1.0d-6
>>  tolmxf 1.0d-3
>>  diemac   12.0
>>  xred
>>         0.50000   0.50000   0.71358
>>        -0.50000   0.50000  -0.71358
>>         0.50000   0.50000   0.42869
>>        -0.50000   0.50000  -0.42869
>>         0.00000   0.50000   0.21673
>>        -0.50000   0.00000   0.21673
>>         0.00000   0.50000  -0.21673
>>         0.50000   0.00000  -0.21673
>>        -0.50000   0.00000   0.35781
>>         0.00000   0.50000   0.35781
>>         0.00000   0.50000  -0.35781
>>         0.50000   0.00000  -0.35781
>>         0.00000   0.50000   0.50000
>>        -0.50000   0.00000   0.50000
>>         0.50000   0.50000   0.22010
>>        -0.50000   0.50000  -0.22010
>>         0.50000   0.50000   0.35833
>>        -0.50000   0.50000  -0.35833
>>         0.50000   0.50000   0.50000
>>         0.00000   0.00000   0.71676
>>         0.00000   0.00000  -0.71676
>>         0.00000   0.00000   0.42786
>>         0.00000   0.00000  -0.42786
>>
>>
>>
>>
>>
>> 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 +81-29-8541207
>> wang.yuanxu@nims.go.jp
>> 2004-10-14
>>
>>
>
>

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