[Wien] Unable to stop core leakage out of MT sphere problem

[Laurence Marks]

Please only send emails to the list.

Your structure is wrong, RMTs of 1.38 for Te and 0.7 for V never occur for
a real material.

When you have the correct structure the core leakage issue will go away.
Finding out what you have done wrong is your job.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 Dear Professor

 PFA the struct file and the paper which I have referred.

 Thanking You
Sincerely Yours

On Sun, Jul 26, 2015 at 12:52 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> This is in most cases because there is an error in your lattice parameters
> and/or positions. Please send your struct file.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Jul 26, 2015 01:47, "Sri Muralikrishna Molli, Physics, SSSIHL" <
> muralikrishnamolli at sssihl.edu.in> wrote:
>
>>  Dear All
>>
>>  Please help me with respect to the following:
>>
>>  I am not able to stop core leakage out of MT sphere  although I changed
>> the separation energy up  to -10 Ry and also increased the RMT upto 1%.
>>
>>
>> :WARNING:     0.042  Te   CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.042  Te   CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.042  Te   CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.042  Te   CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.066  V    CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.066  V    CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.066  V    CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>>
>> :WARNING:     0.066  V    CORE electrons leak out of MT-sphere !!!!
>> :WARNING:     touch .lcore and run scf-cycle with core density
>> superposition
>> :WARNING:     Or: rerun lstart with lower E-core separation energy
>> LSTART ENDS
>> 1.0u 0.0s 0:01.25 85.6% 0+0k 2152+10800io 7pf+0w
>>
>>
>>
>>  Thanks and Regards
>>
>>  --
>> Muralikrishna M
>> Assistant Professor
>> Department of Physics
>> Sri Sathya Sai Institute of Higher Learning
>> Prasanthinilayam
>> India
>> PIN 515134
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


 --
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150726/eaed6b56/attachment.html>