[Wien] updated email for -SP+SO case

Fri Oct 20 17:30:54 CEST 2017

Dear Gavin,

I got the point but I still have some doubts.

My system is half metallic. For  -up it is metallic while for -dn channel
it is a semiconductor.

So in case of semiconductor, the value of tetra in case.in2/c could be same
(TETRA    0.000      (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
while for a metallic case, it should be
TETRA    101.0      (GAUSS,ROOT,TEMP,TETRA,ALL      eval).

steps followd:

runsp_lapw -p -ec 0.0001 -so  -cc 0.0001 -i 300 -NI

x kgen -so :  increase k-points.

Query: 1:  For optical properties (assuming that for -up state it is
metallic and for other it is semiconductor):

#
x_lapw lapw1 -p -up   (with TETRA   101.0)
x_lapw lapw1 -p -dn    (with TETRA   0.000)
x_lapw lapwso -up -p  (with TETRA   101.0)
x_lapw lapw2 -p -fermi -up -so   (with TETRA   101.0)
x_lapw lapw2 -p -fermi -dn -so   (with TETRA   0.000)
x_lapw optic -so -up -p       (with TETRA   101.0)
x_lapw optic -so -dn -p    (with TETRA   0.000)
x_lapw joint -up -p          (with TETRA   101.0)
x_lapw joint -dn -p        (with TETRA   0.000)
addjoint_updn_lapw
x_lapw kram

Is the above steps are right?  I am in doubt as there is not lapwso -dn
used.

I got confused from the thread provided  Prof. Peter.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html

where he  suggested to follow:

runsp -so         # spin-polarized + SO
x optic -up -so
x joint -up
x kram -up    (n*o addjoint-updn*)

provided that I use "joint.f" provided in above thread.

As he also did not mention lapw1, lapwso, lapw2, etc.

Please correct me in above steps.

Next query is for band structure:

Query: 2 For bands

I followed below steps to calculate the dispersion curve:

x_lapw lapw1 -band -p -up
x_lapw lapw1 -band -p -dn
x_lapw lapwso -p -up                                        >>> I did not
use lapwso -dn as it is not supported.
x_lapw lapw2 -so -band -qtl -p -up
x_lapw lapw2 -so -band -qtl -p -dn
x_lapw spaghetti -so -p -up
x_lapw spaghetti -so -p -dn
(results are same when I use -c with lapw1, lapw2 and lapwso;   tested as
it used case.in2c file)

The system is PbCrO3. For  -sp (without -so) case it is semiconductor for
-up state while metallic for -dn state.

In case of -sp+-so (with above steps), it is metallic for both stated (-up
and -dn).

Where have I mistaken?

Kind regards

Bhamu

On Fri, Oct 20, 2017 at 5:53 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
>
>
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