[Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Dear Fabien,

I explained to Shamik that the structure he was using was not correct.

I also sent cif and struct file.

See below a proper case.struct file.

Shamik could you please send email only to the wienlist to avoid 
multiple answers from the list and many people trying to help you 
without having all the details?


blebleble
B   LATTICE,NONEQUIV.ATOMS:  1 141 I41/amd
MODE OF CALC=RELA unit=bohr
  11.019938 11.019938  6.011975 90.000000 90.000000 90.000000
ATOM   1: X=0.50000000 Y=0.25000000 Z=0.12500000
           MULT= 2          ISPLIT=-2
        1: X=0.00000000 Y=0.25000000 Z=0.37500000
Sn1        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  50.
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
   16      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.00000000
  0 1 0 0.00000000
  0 0 1 0.00000000
        1
-1 0 0 0.50000000
  0-1 0 0.00000000
  0 0 1 0.50000000
        2
  0-1 0 0.25000000
  1 0 0 0.75000000
  0 0 1 0.25000000
        3
  0 1 0 0.25000000
-1 0 0 0.25000000
  0 0 1 0.75000000
        4
-1 0 0 0.50000000
  0 1 0 0.00000000
  0 0-1 0.50000000
        5
  1 0 0 0.00000000
  0-1 0 0.00000000
  0 0-1 0.00000000
        6
  0 1 0 0.25000000
  1 0 0 0.75000000
  0 0-1 0.25000000
        7
  0-1 0 0.25000000
-1 0 0 0.25000000
  0 0-1 0.75000000
        8
-1 0 0 0.00000000
  0-1 0 0.00000000
  0 0-1 0.00000000
        9
  1 0 0 0.50000000
  0 1 0 0.00000000
  0 0-1 0.50000000
       10
  0 1 0 0.75000000
-1 0 0 0.25000000
  0 0-1 0.75000000
       11
  0-1 0 0.75000000
  1 0 0 0.75000000
  0 0-1 0.25000000
       12
  1 0 0 0.50000000
  0-1 0 0.00000000
  0 0 1 0.50000000
       13
-1 0 0 0.00000000
  0 1 0 0.00000000
  0 0 1 0.00000000
       14
  0-1 0 0.75000000
-1 0 0 0.25000000
  0 0 1 0.75000000
       15
  0 1 0 0.75000000
  1 0 0 0.75000000
  0 0 1 0.25000000
       16





Le 03/06/2020 à 21:38, Tran, Fabien a écrit :
>
> Using a RKmax above 7 should not lead to completely wrong results. 
> One important point is how the lattice constants a and c were varied. 
> In a meaningful way?
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
> Dear Dr. Tran,
>
>                   I have used both plain GGA & nlvdw independently & 
> in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 
> 7 for GGA. Do you think moving to larger Rmt*Kmax may solve the 
> problem? I am currently going through the literature you have sent..
>
> with regards,
>
> On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.tran at tuwien.ac.at 
> <mailto:fabien.tran at tuwien.ac.at>> wrote:
>
>     At first sight you struct file seems ok, but this is difficult to
>     help you without more details. For instance: Which functional have
>     you used? Are you keeping the c/a ratio fixed? Have you looked
>     into the literature:
>
>     https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
>     ------------------------------------------------------------------------
>     *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>     shamik chakrabarti <shamik15041981 at gmail.com
>     <mailto:shamik15041981 at gmail.com>>
>     *Sent:* Wednesday, June 3, 2020 8:06 PM
>     *To:* A Mailing list for WIEN2k users
>     *Subject:* [Wien] Structure optimization of Beta -Sn
>     Dear wien2k users,
>
>                                      I am trying to optimize the
>     structure of Beta - Sn. However, even after 20% increment of the
>     volume there is no sign of energy minima. I am attaching the
>     struct file herewith this mail for your consideration.
>
>     Looking forward to hearing from you.
>
>     with regards,
>
>     -- 
>     Dr. Shamik Chakrabarti
>     Research Fellow
>     Department of Physics
>     Indian Institute of Technology Patna
>     Bihta-801103
>     Patna
>     Bihar, India
>     _______________________________________________
>     Wien mailing list
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>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
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>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
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