Re: [Wien] why we need to divide plasma frequency by root(2)?

2017-10-26 Thread Fecher, Gerhard 
The optics programm tells about the SP Plasma frequencies: 
w_pl = sqrt( w_pl^2(up-spin) + w_pl^2(dn-spin) )

where does this come from
remember the classical approach where the plasma frequency is proportional to 
root(n) with n being the density of free electrons (number of electrons per 
Volume)
now what do you have in the SP case ? Shouldn't that be root/n_up+n_dn) ?
The programm however delivers  w_up proportional to root(n_up) and w_dn prop to 
root(n_dn) and you see where the above equation is comming from

Finally show what happens when the two densities are equal  n_up=n_dn and you 
see where the root(2) is coming from and when to use it

(Note that the root(2) is here not because of surface plasmons)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Sonntag, 22. Oktober 2017 00:42
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] why we need to divide plasma frequency by root(2)?

I could be wrong, but I think you just need to take the sqrt(2) of each plasma 
frequency:

2.074/sqrt(2) 2.074/sqrt(2) 1.264/sqrt(2)

then put them in case.inkram (not case.injoint).

You should be able to use multiple plasma frequencies in case.inkram but don't 
forget to add a Gamma for drude value for each of the plasma frequencies [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14495.html ].

On 10/21/2017 4:29 PM, Dr. K. C. Bhamu wrote:

-case.injoint
xx
xx
1  >> correction
2.0740  2.0740  1.2640
xx
---

were xx means no change in lines of case.inkram.



At page numer  164 under section "8.11 KRAM (Kramers-Kronig transformation) in 
UG"


"For a metal, the Plasma-frequencies (intraband transitions) for up and dn 
should be added, but then divided by√2, before using x kram."

Does it mean that we need to add all three components and then divide by 
root(2) and put a single number [(2.074+2.074+1.264)/root(2)=3.88] instead of 
all three in case.injoint?


kind regards

Bhamu
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Re: [Wien] negative eps-1 and very large value of eps-2

2017-10-26 Thread Fecher, Gerhard 
If your case is spinpolarised why don't you run
lapw1 -dn
before running lapwso ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Donnerstag, 26. Oktober 2017 22:26
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] negative eps-1 and very large value of eps-2

Dear Prof Peter and Gavin,

I have followed all of your advice (mentioned at the end of this email)  but 
still, I am getting negative eps-1 and very high value of eps-2.
[Wien2k_17.1 with joint.f provided by you in the list]
[case is -sp+-so for PbCrO3]


If I do not add plasma frequency and keep TETRA  0,000  then eps looks better 
than other situations (see TEST1)


my case.inkram is (I did many test with every possible combination but all eps 
looks wrong, some test are kept below this standard procedure):


after plasma frequency

  0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 1.57 1.57 1.13   plasma frequencies  (from joint, opt 6)   
 >>> my plasma frequency was   2.4745   2.4745  1.2914
  0.20 0.20 0.20  Gammas for Drude terms



the process that I followed

x lapw1  -up
x lapwso -up
changed TERTA to 101.0
x lapw2 -so -fermi -up
x optic -so -up
x joint -up (switch 6)
x joint -up (switch 4)
x kram -up (with case.inkram  file with plasma frequency as mentioned above)



What  I am getting is:



case.epsilonup



# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# Intraband contributions added: w_p=   1.570   1.570   1.130
#  Gamma=   0.200   0.200   0.200
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy Re_eps_zz 
Im_eps_zz
#
   0.013610 -0.297855E+02  0.905814E+03 -0.297855E+02  0.905814E+03 
-0.775418E+01  0.469823E+03
   0.040820 -0.276873E+02  0.295094E+03 -0.276873E+02  0.295094E+03 
-0.664116E+01  0.153542E+03
   0.068030 -0.238934E+02  0.168513E+03 -0.238934E+02  0.168513E+03 
-0.462410E+01  0.880893E+02
   0.095240 -0.190432E+02  0.112609E+03 -0.190432E+02  0.112609E+03 
-0.203751E+01  0.592887E+02
   0.122450 -0.138133E+02  0.814450E+02 -0.138133E+02  0.814450E+02  
0.758660E+00  0.433579E+02
   0.149660 -0.876210E+01  0.622707E+02 -0.876210E+01  0.622707E+02  
0.345702E+01  0.337053E+02
   0.176870 -0.424593E+01  0.499117E+02 -0.424593E+01  0.499117E+02  
0.584609E+01  0.276574E+02
   0.204090 -0.412285E+00  0.417489E+02 -0.412285E+00  0.417489E+02  
0.781626E+01  0.238525E+0


-

TEST1

If I do not add plasma frequency and keep TETRA  0.000


#
# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy Re_eps_zz 
Im_eps_zz
#
   0.013610  0.321978E+02  0.400912E+01  0.321978E+02  0.400912E+01  
0.232428E+02  0.231571E+01
   0.040820  0.323052E+02  0.479933E+01  0.323052E+02  0.479933E+01  
0.233240E+02  0.272413E+01
   0.068030  0.324808E+02  0.583550E+01  0.324808E+02  0.583550E+01  
0.234741E+02  0.325463E+01
   0.095240  0.326330E+02  0.717860E+01  0.326330E+02  0.717860E+01  
0.236625E+02  0.394668E+01
   0.122450  0.326095E+02  0.884637E+01  0.326095E+02  0.884637E+01  
0.238294E+02  0.483695E+01
   0.149660  0.322364E+02  0.107563E+02  0.322364E+02  0.107563E+02  
0.238822E+02  0.593504E+01
   0.176870  0.314076E+02  0.127254E+02  0.314076E+02  0.127254E+02  
0.237169E+02  0.719449E+01


TEST2

No change in plasma frequency with TETRA  0.000:

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# Intraband contributions added: w_p=   2.077   2.077   1.049
#  Gamma=   0.200   0.200   0.200
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy Re_eps_zz 
Im_eps_zz
#
   0.013610 -0.495117E+02  0.158160E+04 -0.495117E+02  0.158160E+04  
0.768334E+01  0.405516E+03
   0.040820 -0.455569E+02  0.512565E+03 -0.455569E+02  0.512565E+03  
0.875341E+01  0.132770E+03
   0.068030 -0.384394E+02  0.290599E+03 -0.384394E+02  0.290599E+03  
0.106857E+02  0.764176E+02
   0.095240 -0.294106E+02  0.192417E+03 -0.294106E+02  0.192417E+03  
0.131457E+02  0.517761E+02
   0.122450 -0.197675E+02  0.137640E+03 -0.197675E+02  0.137640E+03  
0.157707E+02  0.383458E+02



TEST3

without plasma frequency and TETRA  0.000

x_lapw lapw1 -p -up
x_lapw lapwso -up -p
x_lapw lapw2 -p -fe

Re: [Wien] BerryPi

2017-10-26 Thread lokanath patra 
Dear Dr. Bhamu

In this tutorial video for optical properties with so coupling, they are
using x kgen with so symmetry. So I think we should use -so tag.
https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s

Check page no 135 of the UG to know about changing tetra.

Regards
Lokanath


Virus-free.
www.avg.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On Thu, Oct 19, 2017 at 6:53 PM, Dr. K. C. Bhamu 
wrote:

> 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 <+91%2099752%2038952>
>
> 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 <+91%2097829%2011977>*
>>
>> 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

Re: [Wien] negative eps-1 and very large value of eps-2

2017-10-26 Thread Dr. K. C. Bhamu 
Dear Prof Peter and Gavin,

I have followed all of your advice (mentioned at the end of this email)
but still, I am getting negative eps-1 and very high value of eps-2.
[Wien2k_17.1 with joint.f provided by you in the list]
[case is -sp+-so for PbCrO3]


If I do not add plasma frequency and keep TETRA  0,000  then eps looks
better than other situations (see TEST1)


my case.inkram is (I did many test with every possible combination but all
eps looks wrong, some test are kept below this standard procedure):


after plasma frequency

  0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 1.57 1.57 1.13   plasma frequencies  (from joint, opt
6)>>> my plasma frequency was   2.4745   2.4745
1.2914
  0.20 0.20 0.20  Gammas for Drude terms



the process that I followed

x lapw1  -up
x lapwso -up
changed TERTA to 101.0
x lapw2 -so -fermi -up
x optic -so -up
x joint -up (switch 6)
x joint -up (switch 4)
x kram -up (with case.inkram  file with plasma frequency as mentioned above)



What  I am getting is:



case.epsilonup



# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# Intraband contributions added: w_p=   1.570   1.570   1.130
#  Gamma=   0.200   0.200   0.200
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy
Re_eps_zz Im_eps_zz
#
   0.013610 -0.297855E+02  0.905814E+03 -0.297855E+02  0.905814E+03
-0.775418E+01  0.469823E+03
   0.040820 -0.276873E+02  0.295094E+03 -0.276873E+02  0.295094E+03
-0.664116E+01  0.153542E+03
   0.068030 -0.238934E+02  0.168513E+03 -0.238934E+02  0.168513E+03
-0.462410E+01  0.880893E+02
   0.095240 -0.190432E+02  0.112609E+03 -0.190432E+02  0.112609E+03
-0.203751E+01  0.592887E+02
   0.122450 -0.138133E+02  0.814450E+02 -0.138133E+02  0.814450E+02
0.758660E+00  0.433579E+02
   0.149660 -0.876210E+01  0.622707E+02 -0.876210E+01  0.622707E+02
0.345702E+01  0.337053E+02
   0.176870 -0.424593E+01  0.499117E+02 -0.424593E+01  0.499117E+02
0.584609E+01  0.276574E+02
   0.204090 -0.412285E+00  0.417489E+02 -0.412285E+00  0.417489E+02
0.781626E+01  0.238525E+0


-

TEST1

If I do not add plasma frequency and keep TETRA  0.000


#

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy
Re_eps_zz Im_eps_zz
#
   0.013610  0.321978E+02  0.400912E+01  0.321978E+02  0.400912E+01
0.232428E+02  0.231571E+01
   0.040820  0.323052E+02  0.479933E+01  0.323052E+02  0.479933E+01
0.233240E+02  0.272413E+01
   0.068030  0.324808E+02  0.583550E+01  0.324808E+02  0.583550E+01
0.234741E+02  0.325463E+01
   0.095240  0.326330E+02  0.717860E+01  0.326330E+02  0.717860E+01
0.236625E+02  0.394668E+01
   0.122450  0.326095E+02  0.884637E+01  0.326095E+02  0.884637E+01
0.238294E+02  0.483695E+01
   0.149660  0.322364E+02  0.107563E+02  0.322364E+02  0.107563E+02
0.238822E+02  0.593504E+01
   0.176870  0.314076E+02  0.127254E+02  0.314076E+02  0.127254E+02
0.237169E+02  0.719449E+01


TEST2

No change in plasma frequency with TETRA  0.000:

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# Intraband contributions added: w_p=   2.077   2.077   1.049
#  Gamma=   0.200   0.200   0.200
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy
Re_eps_zz Im_eps_zz
#
   0.013610 -0.495117E+02  0.158160E+04 -0.495117E+02  0.158160E+04
0.768334E+01  0.405516E+03
   0.040820 -0.455569E+02  0.512565E+03 -0.455569E+02  0.512565E+03
0.875341E+01  0.132770E+03
   0.068030 -0.384394E+02  0.290599E+03 -0.384394E+02  0.290599E+03
0.106857E+02  0.764176E+02
   0.095240 -0.294106E+02  0.192417E+03 -0.294106E+02  0.192417E+03
0.131457E+02  0.517761E+02
   0.122450 -0.197675E+02  0.137640E+03 -0.197675E+02  0.137640E+03
0.157707E+02  0.383458E+02



TEST3

without plasma frequency and TETRA  0.000

x_lapw lapw1 -p -up
x_lapw lapwso -up -p
x_lapw lapw2 -p -fermi -up -so
x_lapw optic -so -up -p
x_lapw joint -up -p
x kram -up

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy
Re_eps_zz Im_eps_zz
#
   0.013610  0.321978E+02  0.400912E+01  0.321978E+02  0.400912E+01
0.232428E+02  0.231571E+01
   0.040820  0.323052E+02  0.479933E+01  0.323052E+02  0.479933E+01
0.233240E+02  0.272413E+01
   0.068030  0.324808E+02  0.583550E+01  0.324808E+02  0.583550E+01
0.234741E+02  0.325463E+01
   0.095240  0.326330E+02  0.717860E+01  0.326330E+02  0.717860E+01
0.236625E+02  0.394668E+01
   0.122450  0.326095E+02  0.884637E+01  0.326095E+02  0.884637E+01
0.238294E+02  0.483695E+01
   0.149660  0.322364E+02  0.107563E+02  0.322364E+02  0.107563E+02
0.23882

[Wien] Methods to change spin states

2017-10-26 Thread Laurence Marks 
Anyone have any suggestions about approaches to change in a fairly
controlled fashion final spin states. (I am asking because different spin
states can be local minima, so some sort of search over them can be
needed.) The methods I know of are (briefly):

a) Change case.inst and use lstart & clmextrapol -up/dn.[1]

b) With +U, edit dmat, run orb -up/dn and use -orbc

c) Use runfsm

d) Use different starting spins -- which can be very slow so is a last
resort except for AFM ordering.

In one case I am working on, a) & c) are failing, I am trying b) but there
may be others.

[1] For a), with a given case.inst run "x dstart -super -up/dn", edit
case.inst to add/subtract spins then use lsttart & clmextrapol -up/dn

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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