Re: [Wien] updated email for -SP+SO case

2017-10-19 Thread Gavin Abo 
See eval on page 135 in section "7.8.3 Input" of the WIEN2k 17.1 
usersguide [1] where it states:


"if efmod is set to TETRA, eval .ge. 100 specifies the use of the 
standard tetrahedron method instead of the modified one"


If eval is 0.101, then it is less than 100.  Whereas, if eval is 101, 
then it is greater than 100.  So for a metallic [2], it should be:


TETRA    101.0  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)

For spin-polarized spin orbit calculation, it should be 'y' [3,4].

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09872.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16073.html


On 10/19/2017 7:42 AM, Dr. K. C. Bhamu wrote:

Hello,

Sorry for interrupting you. The last email was in the draft and sent 
by mistake. As I already know the solution of two queries among them.



The updated query is:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html


2b) when you want mesh for optical calculations to be finer, do:
   x kgen -so (to generate finer mesh)
   in third line in case.in2,*change value of TETRA to be 101* 
>> what does he mean by changing the value of TETRA?



The third line in case.in2 is "TETRA 0.000  
(GAUSS,ROOT,TEMP,TETRA,ALL  eval)". May be he adviced to replace 
0.000 by 0.101. Is it?





When I initialied the case, I got two messages:




NOTE: Files for -orb (PbCrO3_fm.indm(c),inorb,dmatup/dn) must be 
adapted manually
Do you want to use the new structure for SO calculations ? (y/N)y >>> 
I accepted it. is it always okay?


Bhamu
___
Wien mailing list
Wien@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

Re: [Wien] updated email for -SP+SO case

2017-10-19 Thread Dr. K. C. Bhamu 
Hello,

Sorry for interrupting you. The last email was in the draft and sent by
mistake. As I already know the solution of two queries among them.


The updated query is:


> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html
>
> 2b) when you want mesh for optical calculations to be finer, do:
>   x kgen -so (to generate finer mesh)
>   in third line in case.in2, *change value of TETRA to be 101*
> >> what does he mean by changing the value of TETRA?
>
>
>
The third line in case.in2 is "TETRA0.000
(GAUSS,ROOT,TEMP,TETRA,ALL  eval)".   May be he adviced to replace
0.000 by 0.101. Is it?




When I initialied the case, I got two messages:




NOTE: Files for -orb (PbCrO3_fm.indm(c),inorb,dmatup/dn) must be adapted
manually
Do you want to use the new structure for SO calculations ?
(y/N)y  >>> I accepted it. is it always
okay?

Bhamu



>
>>
>> On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <
>> lokanath.patra...@gmail.com> wrote:
>>
>>> Dear Fecher and Bhamu,
>>> I also think that the error is due to the symmetry after changing the
>>> struct file. But the tutorial says ''Do not rerun the init_lapw as it may
>>> realize a higher symmetry. The intention is to keep symmetry unchanged
>>> between subsequent runs''. Just check the 3rd and 4 points of the link.
>>> https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-or
>>> thogonal-lattice-vectors
>>>
>>> Thanks.
>>>
>>>
>>> On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu 
>>> wrote:
>>>
 Hello Lokanath
 I did a mistake in my previous mail regarding rmt issue.
 Your RMT is ok (I did a mistack in compilation).

 your *x nn* gives error so definitely something is wrong with struct
 file.


 *Experts may help you.*
 regards
 Bhamu





 On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <
 lokanath.patra...@gmail.com> wrote:

> Dear Dr Bhamu,
> Actually I have already searched for that. But as  I am changing the
> position of an atom, I guess the symmetry breaks and the error comes. With
> the struct file with unchanged atomic position, it runs fine.
>
> Dear Oleg Rubel,
>
> Here I am attaching the two struct files used in “initial” calculation
> and after the displacement is introduced.
>
> Thanks.
>
> On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel 
> wrote:
>
>> Would it be possible to attach the structure files used in “initial”
>> calculation and after the displacement is introduced?
>>
>> Thank you
>> Oleg
>>
>> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu 
>> wrote:
>> >
>> > Dear Lokanath
>> >
>> > Your error is wellknown if you search mailing list.
>> > You may try : https://www.mail-archive.com/w
>> i...@zeus.theochem.tuwien.ac.at/msg08405.html
>> >
>> > Some time ago I got same error and by compiling SRC_hf agin I
>> overcome the error.
>> >
>> > regards
>> >
>> >
>> >
>> > 
>> > Dr. K. C. Bhamu
>> > (UGC-Dr. D. S. Kothari Postdoc Fellow)
>> > Department of Physics
>> > Goa University, Goa-403 206
>> > India
>> > Mob. No.  +91-9782911977
>> >
>> > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <
>> lokanath.patra...@gmail.com> wrote:
>> > Dear Users,
>> >
>> > I am trying to calculate born effective charge for Bi atom in
>> BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non 
>> orthogonal
>> lattice vectors. I used berrypi with -s option as it consists of magnetic
>> ion. But after changing the position of Bi atom by 0.001, when I put the
>> command ''x dstart'' to initialize the electron density, it is showing
>> 'rot-def' error. Please help.
>> >
>> > Thanks in advance.
>> >
>> > --
>> > Lokanath Patra
>> > Ph.D Scholar
>> > Dept. of Physics
>> > School of Applied and Basic Sciences
>> > Central University of Tamil Nadu
>> > Thiruvarur
>> > Tamil Nadu - 610101
>> > Ph no - +91-8675834507
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> >
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>> ___
>> Wien mailing

Re: [Wien] BerryPi

2017-10-19 Thread Dr. K. C. Bhamu 
Dear Lokanath,

Happy Diwali!

Hope you are enjoying your research at CU, TU.

I am having same structure what you have in recent past.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html

I have three queries and looking forward your favor.

*My first query:*

I am not getting  the reply submitted by   Jaroslav Hamrle

:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, *change value of TETRA to be 101*
   >> what does he mean by changing the value of TETRA?


*Second:*

I have PbCrO3 system with spin polarised and spin-orbit coupling.
I am running the case with 8 8 6 (total 35) k-points.


*Third:*

my next question is:   what is mean by -s in your run script

runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1


Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient?



Regards
Bhamu




Dr. K. C. Bhamu
National Postdoctoral Fellow,
Physical and Materials Chemistry Division
Mob. No.  +91-9975238952

On Fri, Jan 29, 2016 at 4:29 PM, Dr. K. C. Bhamu 
wrote:

> What you need it to shift both position i.e. 0.5 to 0.501 and
> 0. to 0.0010.
>
> Problem will be solved.
>
> regards
>
>
>
>
>
>
>
>
>
> *Dr. K. C. Bhamu(UGC-Dr.
> D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
> 206IndiaMob. No.  +91-9782911977*
>
> On Fri, Jan 29, 2016 at 3:59 PM, lokanath patra <
> lokanath.patra...@gmail.com> wrote:
>
>> Dear Fecher and Bhamu,
>> I also think that the error is due to the symmetry after changing the
>> struct file. But the tutorial says ''Do not rerun the init_lapw as it may
>> realize a higher symmetry. The intention is to keep symmetry unchanged
>> between subsequent runs''. Just check the 3rd and 4 points of the link.
>> https://github.com/spichardo/BerryPI/wiki/Tutorial-3:-Non-or
>> thogonal-lattice-vectors
>>
>> Thanks.
>>
>>
>> On Fri, Jan 29, 2016 at 2:47 PM, Dr. K. C. Bhamu 
>> wrote:
>>
>>> Hello Lokanath
>>> I did a mistake in my previous mail regarding rmt issue.
>>> Your RMT is ok (I did a mistack in compilation).
>>>
>>> your *x nn* gives error so definitely something is wrong with struct
>>> file.
>>>
>>>
>>> *Experts may help you.*
>>> regards
>>> Bhamu
>>>
>>>
>>>
>>>
>>>
>>> On Fri, Jan 29, 2016 at 11:19 AM, lokanath patra <
>>> lokanath.patra...@gmail.com> wrote:
>>>
 Dear Dr Bhamu,
 Actually I have already searched for that. But as  I am changing the
 position of an atom, I guess the symmetry breaks and the error comes. With
 the struct file with unchanged atomic position, it runs fine.

 Dear Oleg Rubel,

 Here I am attaching the two struct files used in “initial” calculation
 and after the displacement is introduced.

 Thanks.

 On Thu, Jan 28, 2016 at 11:29 PM, Oleg Rubel 
 wrote:

> Would it be possible to attach the structure files used in “initial”
> calculation and after the displacement is introduced?
>
> Thank you
> Oleg
>
> > On Jan 28, 2016, at 11:08, Dr. K. C. Bhamu 
> wrote:
> >
> > Dear Lokanath
> >
> > Your error is wellknown if you search mailing list.
> > You may try : https://www.mail-archive.com/w
> i...@zeus.theochem.tuwien.ac.at/msg08405.html
> >
> > Some time ago I got same error and by compiling SRC_hf agin I
> overcome the error.
> >
> > regards
> >
> >
> >
> > 
> > Dr. K. C. Bhamu
> > (UGC-Dr. D. S. Kothari Postdoc Fellow)
> > Department of Physics
> > Goa University, Goa-403 206
> > India
> > Mob. No.  +91-9782911977
> >
> > On Thu, Jan 28, 2016 at 8:33 PM, lokanath patra <
> lokanath.patra...@gmail.com> wrote:
> > Dear Users,
> >
> > I am trying to calculate born effective charge for Bi atom in
> BiFeO3. I followed the tutorial for GaAs as BiFeO3 is having non 
> orthogonal
> lattice vectors. I used berrypi with -s option as it consists of magnetic
> ion. But after changing the position of Bi atom by 0.001, when I put the
> command ''x dstart'' to initialize the electron density, it is showing
> 'rot-def' error. Please help.
> >
> > Thanks in advance.
> >
> > --
> > Lokanath Patra
> > Ph.D Scholar
> > Dept. of Physics
> > School of Applied and Basic Sciences
> > Central University of Tamil Nadu
> > Thiruvarur
> > Tamil Nadu - 610101
> > Ph no - +91-8675834507
> >
> > ___
> > Wien mailing list
> >