date:20171005

Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Gavin Abo


Ok, your suggestion sounds good to me.

The WIEN2k 17.1 usersguide [1] states on page 177 in section "8.17 OPTIC 
(calculating optical properties)":


"In spin-polarized cases with spin-orbit only one call to optic, joint 
and/or kram (either up or down) is necessary, since the spins are not 
independent any more and both vector-files are used at the same time."


Unless something has changed [2], if I understand the above statement 
correctly, only the "x kram -up" should be used to use case.jointup for 
the spin-polarized SO case (similar to point 2 marked below in your 
post).  So it may be that this type of calculation is a more recent 
enhancement to the w2web interface (i.e., previous could only be done in 
the terminal only or with the 'single program' feature in w2web), such 
that it might be missing the "-up" for the kram step.


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11186.html


On 10/5/2017 10:19 AM, Fecher, Gerhard wrote:

Hallo Gavin,
kram is looking for case.joint, but with spinpolarized SO you create only 
case.jointup, this was my main concern !

my suggestion was to create something like x joint -up -so or kram -up -so such 
that
  either joint creates with spinpolarized SO the case.joint
  or (point 2) kram uses the case.jointup in case of spinpolarized SO 
calculations

In spinpolarized cases one has to use addjoint otherwise one has no case.joint, 
(it seems this happens independent whether one uses SO or not)
or one has to play other tricks.
I just mentioned that this may tell you probably why there is a factor of 2 
difference in the results.

Note: I checked only with W2WEB not with the command line as I am not at my 
Linux computer


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

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Re: [Wien] convergence problem

2017-10-05 Thread Dr. K. C. Bhamu

Dear Prof. Marks,

Thanks for nice suggestions.
I made a new structure file and will follow your advice.

I was looking for -fc with DFT+U and  here:
https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf
I found that we can apply forces with DFT+U.

Let you update for any progress.


Bhamu

On Thu, Oct 5, 2017 at 8:50 PM, Laurence Marks 
wrote:

> Dear Bhamu,
>
> In most cases like this, the problem is that the physical model is wrong.
>
> I am not 100% certain, but I very strongly suspect that the issues are
> related to the valence states of the Pr, Zr and Mn with the Pr being the
> worst. With the setup you used I am almost certain that the 4f of the Pr is
> causing problems, and without either -orb or -eece the states will sit at
> the fermi energy and mess everything up. Straight GGA for 4f is a disaster.
>
> You also have the problem of what magnetic ordering is relevant.
>
> I suggest that you first check (look up) the relevant magnetic ordering
> and 4f of the compound (literature + PrMnO3 calculations) and use either
> -eece or -orb for the Pr and (perhaps) the Mn. You can then setup the
> appropriate doped structure with close to the right occupancies/ordering.
> If it is Zr(III) in the doped compound then you will need -eece or -orb for
> the Zr.
>
> On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu 
> wrote:
>
>> Dear Prof. Peter and Marks,
>>
>> I am running the attached structure (Zr doped PrMnO3) with default
>> parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
>> -sp"
>>
>> SCF completer 131 cycles (too much) and in 132 it stopped with error:
>> **  LAPW1 crashed!
>> 1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
>> error: command   $lapw1para -up uplapw1.def   failed
>>
>> >   stop error
>>
>> Detailed analysis is here (for more information, how ENE, FOR and FER
>> conversing is sending in another email):
>>
>> I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it
>> is also not helpful.
>>
>> Could you please guide me how to get converge this?
>>
>>
>>
>> :RANK :  ACTIVE   8.98/12 =  74.80 %
>> :DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42
>> BETA  0.62
>> :DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
>> :DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
>> :DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
>> :DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
>> 0.078844
>> :PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
>> :RANK :  ACTIVE   9.19/12 =  76.61 %
>> :DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42
>> BETA  0.63
>> :DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
>> :DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
>> :DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
>> :DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
>> 0.039416
>> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
>> :RANK :  ACTIVE   8.85/11 =  80.41 %
>> :DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41
>> BETA  0.81
>> :DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
>> :DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
>> :DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
>> :DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
>> 0.029867
>> :PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
>> :CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
>> :RANK :  ACTIVE   8.88/10 =  88.78 %
>> :DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44
>> BETA  0.91
>> :DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
>> :DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
>> :DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
>> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
>> :DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
>> 0.059046
>> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS

Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Fecher, Gerhard

Hallo Gavin,
kram is looking for case.joint, but with spinpolarized SO you create only 
case.jointup, this was my main concern !

my suggestion was to create something like x joint -up -so or kram -up -so such 
that 
 either joint creates with spinpolarized SO the case.joint 
 or kram uses the case.jointup in case of spinpolarized SO calculations

In spinpolarized cases one has to use addjoint otherwise one has no case.joint, 
(it seems this happens independent whether one uses SO or not)
or one has to play other tricks.
I just mentioned that this may tell you probably why there is a factor of 2 
difference in the results.

Note: I checked only with W2WEB not with the command line as I am not at my 
Linux computer


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: Donnerstag, 5. Oktober 2017 15:43
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

FYI, if I remember correctly, addjoint is not used with SO for optic:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html

I don't see "x lapwso -up" in your steps below.  Maybe that is needed:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16054.html

On 10/5/2017 7:14 AM, Fecher, Gerhard wrote:

Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the 
other half is supposed to be in case.jointdn
(with SO they should be the same)

Did you try to copy case.jointup to case.jointdn (or run in addition everything 
for dn)
and then addjoint
then the factor 2 is included in the case.joint

The problem with spinpolarisation and SO is that case.jointup is the only 
necessary and produced, however, kram expects that case.joint exists
that's why one has to do the copy by hand (not rename, then the factor 2 will 
be missing, again !)
(one might also run optic and joint both in addition for dn, before addjoint)

Indeed, it would be nice if this behaviopur could be changed (maybe by some 
switch(es) to kram : e.g.: -so -up)




Just for curiosity, I wonder whether and how crossterms are respected, the 
selcction rules on the total angular momentum j' = j, j+-1 together with those 
on the magnetic quantum number mj
allow spin flip transitions even though the dipole operator does not act on the 
spin !

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 Jaroslav Hamrle 
[ham...@karlov.mff.cuni.cz]
Gesendet: Donnerstag, 5. Oktober 2017 09:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for 
M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with spin-orbit, run 
by commands:

runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the experimental 
spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both epzz and 
K, compared to the experiment.

Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from case.jointup 
files (I do not use output of kram).
In the figures:
  - solid (noisy) line is output from case.jointup
  - the symbols are smeared spectra
  - black '+' are the experimental spectra
  - blue 'o' and red 'x' are spectra calculated by w2k version 17
  - green '+' and yellow '*' are spectra calculated by w2k version 16
  - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version

Re: [Wien] convergence problem

2017-10-05 Thread Laurence Marks

Dear Bhamu,

In most cases like this, the problem is that the physical model is wrong.

I am not 100% certain, but I very strongly suspect that the issues are
related to the valence states of the Pr, Zr and Mn with the Pr being the
worst. With the setup you used I am almost certain that the 4f of the Pr is
causing problems, and without either -orb or -eece the states will sit at
the fermi energy and mess everything up. Straight GGA for 4f is a disaster.

You also have the problem of what magnetic ordering is relevant.

I suggest that you first check (look up) the relevant magnetic ordering and
4f of the compound (literature + PrMnO3 calculations) and use either -eece
or -orb for the Pr and (perhaps) the Mn. You can then setup the appropriate
doped structure with close to the right occupancies/ordering. If it is
Zr(III) in the doped compound then you will need -eece or -orb for the Zr.

On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu  wrote:

> Dear Prof. Peter and Marks,
>
> I am running the attached structure (Zr doped PrMnO3) with default
> parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
> -sp"
>
> SCF completer 131 cycles (too much) and in 132 it stopped with error:  **
> LAPW1 crashed!
> 1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
> error: command   $lapw1para -up uplapw1.def   failed
>
> >   stop error
>
> Detailed analysis is here (for more information, how ENE, FOR and FER
> conversing is sending in another email):
>
> I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it
> is also not helpful.
>
> Could you please guide me how to get converge this?
>
>
>
> :RANK :  ACTIVE   8.98/12 =  74.80 %
> :DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42
> BETA  0.62
> :DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
> :DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
> :DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
> 0.078844
> :PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
> :RANK :  ACTIVE   9.19/12 =  76.61 %
> :DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42
> BETA  0.63
> :DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
> :DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
> :DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
> 0.039416
> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
> :RANK :  ACTIVE   8.85/11 =  80.41 %
> :DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41
> BETA  0.81
> :DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
> :DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
> :DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
> 0.029867
> :PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
> :CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
> :RANK :  ACTIVE   8.88/10 =  88.78 %
> :DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44
> BETA  0.91
> :DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
> :DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
> :DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
> 0.059046
> :PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  7.835E-01 , 1.327E-01 %
> :CHARG:  CLM CHARGE   /ATOM 47.65520 RMS  2.469E+00 , 2.717E-01 %
> :RANK :  ACTIVE   8.62/10 =  86.20 %
> :DIRM :  MEMORY 10/8  RESCALE  205.64 RED  1.43 PRED  0.44 NEXT  0.32
> :DIRP :  |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE=  82.3 DEGREES
> :DIRQ :  |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE=  79.2 DEGREES
> :DIRT :  |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE=  80.0 DEGREES
> :ENE  : ** TOTAL ENERGY IN Ry =  -147386.20938801
>
> Regards
> Bhamu
>
>


--

[Wien] convergence problem

2017-10-05 Thread Dr. K. C. Bhamu

Dear Prof. Peter and Marks,

I am running the attached structure (Zr doped PrMnO3) with default
parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
-sp"

SCF completer 131 cycles (too much) and in 132 it stopped with error:  **
LAPW1 crashed!
1.198u 21.458s 2:11:35.14 0.2%0+0k 0+2720io 0pf+0w
error: command   $lapw1para -up uplapw1.def   failed

>   stop error

Detailed analysis is here (for more information, how ENE, FOR and FER
conversing is sending in another email):

I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it is
also not helpful.

Could you please guide me how to get converge this?



:RANK :  ACTIVE   8.98/12 =  74.80 %
:DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42 BETA
0.62
:DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
:DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
:DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.21009523
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
:DIS  :  CHARGE DISTANCE   (  0.364147 for atom3 spin 1)
0.078844
:PLANE:  INTERSTITIAL TOTAL  9.34144 RMS  1.177E+00 , 1.993E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65498 RMS  3.683E+00 , 4.052E-01 %
:RANK :  ACTIVE   9.19/12 =  76.61 %
:DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42 BETA
0.63
:DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
:DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
:DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20914860
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
:DIS  :  CHARGE DISTANCE   (  0.154233 for atom3 spin 1)
0.039416
:PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  6.201E-01 , 1.050E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65532 RMS  1.790E+00 , 1.970E-01 %
:RANK :  ACTIVE   8.85/11 =  80.41 %
:DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41 BETA
0.81
:DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
:DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
:DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20864545
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
:DIS  :  CHARGE DISTANCE   (  0.141896 for atom3 spin 1)
0.029867
:PLANE:  INTERSTITIAL TOTAL  9.34158 RMS  5.138E-01 , 8.698E-02 %
:CHARG:  CLM CHARGE   /ATOM 47.65567 RMS  1.764E+00 , 1.942E-01 %
:RANK :  ACTIVE   8.88/10 =  88.78 %
:DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44 BETA
0.91
:DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
:DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
:DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20850722
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
:DIS  :  CHARGE DISTANCE   (  0.232378 for atom2 spin 1)
0.059046
:PLANE:  INTERSTITIAL TOTAL  9.34150 RMS  7.835E-01 , 1.327E-01 %
:CHARG:  CLM CHARGE   /ATOM 47.65520 RMS  2.469E+00 , 2.717E-01 %
:RANK :  ACTIVE   8.62/10 =  86.20 %
:DIRM :  MEMORY 10/8  RESCALE  205.64 RED  1.43 PRED  0.44 NEXT  0.32
:DIRP :  |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE=  82.3 DEGREES
:DIRQ :  |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE=  79.2 DEGREES
:DIRT :  |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE=  80.0 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -147386.20938801

Regards
Bhamu


PMZO2_TEMP_02.struct
Description: Binary data
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Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Gavin Abo


FYI, if I remember correctly, addjoint is not used with SO for optic:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html

I don't see "x lapwso -up" in your steps below.  Maybe that is needed:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16054.html

On 10/5/2017 7:14 AM, Fecher, Gerhard wrote:

Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the 
other half is supposed to be in case.jointdn
(with SO they should be the same)

Did you try to copy case.jointup to case.jointdn (or run in addition everything 
for dn)
and then addjoint
then the factor 2 is included in the case.joint

The problem with spinpolarisation and SO is that case.jointup is the only 
necessary and produced, however, kram expects that case.joint exists
that's why one has to do the copy by hand (not rename, then the factor 2 will 
be missing, again !)
(one might also run optic and joint both in addition for dn, before addjoint)

Indeed, it would be nice if this behaviopur could be changed (maybe by some 
switch(es) to kram : e.g.: -so -up)




Just for curiosity, I wonder whether and how crossterms are respected, the 
selcction rules on the total angular momentum j' = j, j+-1 together with those 
on the magnetic quantum number mj
allow spin flip transitions even though the dipole operator does not act on the 
spin !

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 Jaroslav 
Hamrle [ham...@karlov.mff.cuni.cz]
Gesendet: Donnerstag, 5. Oktober 2017 09:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for 
M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with spin-orbit, run 
by commands:

runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the experimental 
spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both epzz and 
K, compared to the experiment.

Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from case.jointup 
files (I do not use output of kram).
In the figures:
   - solid (noisy) line is output from case.jointup
   - the symbols are smeared spectra
   - black '+' are the experimental spectra
   - blue 'o' and red 'x' are spectra calculated by w2k version 17
   - green '+' and yellow '*' are spectra calculated by w2k version 16
   - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version 17 has a bug in 
calculation of the optical permittivity. But I have not tested non-magnetic 
cases, I did it only for bcc Fe (sp+so).

Hoping it helps.
If I can help more, please let me know..

With my regards

Jaro



On 04/10/17 16:40, Gavin Abo wrote:

Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in older 
versions of WIEN2k and was fixed in 17.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
Hallo,

to calculate optical properties of Ni, after calculating electronic structure 
being spin-polarized and being with spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
 1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
  4: SWITCH
  9: NUMBER OF COLUMNS
0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

0...JOINTDOS FOR EACH BAND COMBINATION
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
2...DOS FOR EACH BAND
3...DOS AS SUM OVER ALL BANDS
4...Im(EPSILON)
5...Im(EPSILON) for each band combination
6...INTRABAND contributions
7...INTRABAND contributions including band analysis
= end

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

2017-10-05 Thread Gavin Abo


I don't know if it helps or not:

I could be wrong, but I believe XCrySDen has a bug for the b-centered 
monoclinic:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html

However, I haven't looked into it further.

The "International Tables for Crystallography" [ 
http://dx.doi.org/10.1107/9780955360206001 ] likely contains a 
transformation (rotation matrix) that you could use, but I don't know 
what volume or page it would be on.  Maybe it is in "Part 5. 
Transformations in crystallography" of Volume A [ 
http://it.iucr.org/Ab/contents/ ].


On 10/5/2017 5:01 AM, Marcelo Barbosa wrote:

Dear Sirs,

I tried the following solution to my problem but it seems that 
changing the space group to P1 makes the Primitive Brillouin Zone to 
be equal to the Conventional Brillouin zone.
However, for a base-centered monoclinic structure, they are not equal 
and to get the right band structure one must use the Primitive 
Brillouin zone high symmetry points (as have been shown in 
https://doi.org/10.1016/j.commatsci.2010.05.010).


In that article, they have a table with all the symmetry points for a 
base-centered monoclinic structure.
Unfortunately, they consider the lattice vectors with alpha < 90º 
instead of the gamma != 90º required by WIEN2k.

How can I transform those points from one representation to another?
And if I can calculate those points, can I manually choose them in 
XCrysden to generate the klist file instead of choosing them from the 
3D image (since the image is wrong)?


Best regards,
Marcelo

On 22 Sep 2017, at 19:09, Yundi Quan > wrote:


It happens sometimes. One possible workaround is to set the space 
group to P1 and use the same a, b, c, alpha, beta and gamma. That way 
you can select k-points and use the for C2/m structure.


On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa 
> wrote:


Dear Sirs,

I’m trying to get the Brillouin zone and high-symmetry points of
Ga2O3, which has a monoclinic base-centered lattice.
However, after plotting it using XCrysDen, one of the vectors
(b*) doesn’t go through the center of any plane in the Brillouin
zone (see figure in attachment).
Since the Brillouin zone is defined has the Wigner-Seitz cell of
the reciprocal lattice, shouldn’t all the reciprocal vectors go
through the center of the planes by definition?

To generate the structure, I used the following .cif file (CIF
) but since the
parameters in the file are in the C 2/m representation, I started
by running "x sgroup” to get the structure with the parameters in
the B 2/m representation (as WIEN2k requires).

Thank you for your help.

Best regards,
Marcelo



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Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Fecher, Gerhard

Hi Jaroslav,
if you check only case.jointup it has possibly only half the value because the 
other half is supposed to be in case.jointdn
(with SO they should be the same)

Did you try to copy case.jointup to case.jointdn (or run in addition everything 
for dn)
and then addjoint
then the factor 2 is included in the case.joint

The problem with spinpolarisation and SO is that case.jointup is the only 
necessary and produced, however, kram expects that case.joint exists
that's why one has to do the copy by hand (not rename, then the factor 2 will 
be missing, again !)
(one might also run optic and joint both in addition for dn, before addjoint)

Indeed, it would be nice if this behaviopur could be changed (maybe by some 
switch(es) to kram : e.g.: -so -up)




Just for curiosity, I wonder whether and how crossterms are respected, the 
selcction rules on the total angular momentum j' = j, j+-1 together with those 
on the magnetic quantum number mj
allow spin flip transitions even though the dipole operator does not act on the 
spin !

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 Jaroslav 
Hamrle [ham...@karlov.mff.cuni.cz]
Gesendet: Donnerstag, 5. Oktober 2017 09:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for 
M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with spin-orbit, run 
by commands:

runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the experimental 
spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both epzz and 
K, compared to the experiment.

Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from case.jointup 
files (I do not use output of kram).
In the figures:
  - solid (noisy) line is output from case.jointup
  - the symbols are smeared spectra
  - black '+' are the experimental spectra
  - blue 'o' and red 'x' are spectra calculated by w2k version 17
  - green '+' and yellow '*' are spectra calculated by w2k version 16
  - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version 17 has a bug in 
calculation of the optical permittivity. But I have not tested non-magnetic 
cases, I did it only for bcc Fe (sp+so).

Hoping it helps.
If I can help more, please let me know..

With my regards

Jaro



On 04/10/17 16:40, Gavin Abo wrote:

Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in older 
versions of WIEN2k and was fixed in 17.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
Hallo,

to calculate optical properties of Ni, after calculating electronic structure 
being spin-polarized and being with spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 9: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh than 
electronic structure, or the same mesh. In case electronic structure is 
calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for electronic 
structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc,  i.e.

Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Gavin Abo


Ok, probably we have to wait until Prof. Blaha can have a look at it.

In the post for the spin-polarized case, it looks like only opmain.f was 
corrected:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Maybe this only fixed the sqrt(2) in the plasma frequency, but the 
factor of 2 may be missing as you report.


In the post for the non-spin polarized case, it looks like joint.f may 
be where it was corrected with a factor of 2:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html

On 10/5/2017 1:57 AM, Jaroslav Hamrle wrote:

Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example 
K=epxy for M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with 
spin-orbit, run by commands:


runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the 
experimental spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both 
epzz and K, compared to the experiment.


Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from 
case.jointup files (I do not use output of kram).

In the figures:
  - solid (noisy) line is output from case.jointup
  - the symbols are smeared spectra
  - black '+' are the experimental spectra
  - blue 'o' and red 'x' are spectra calculated by w2k version 17
  - green '+' and yellow '*' are spectra calculated by w2k version 16
  - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version 17 has 
a bug in calculation of the optical permittivity. But I have not 
tested non-magnetic cases, I did it only for bcc Fe (sp+so).


Hoping it helps.
If I can help more, please let me know..

With my regards

Jaro



On 04/10/17 16:40, Gavin Abo wrote:


Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in 
older versions of WIEN2k and was fixed in 17.1:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:

Hallo,

to calculate optical properties of Ni, after calculating electronic 
structure being spin-polarized and being with spin-orbit, do:


1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
    1     : LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case 
electronic structure is calculated with k-mesh 30x30x30, it is good 
enough for Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc,  i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

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


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use 
w2k version 16.1 or smaller, or with w2k version 17.1, simply 
multiply all optical constants by factor 2.


Hoping it helps
Best regards

Jaro



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--

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

2017-10-05 Thread Marcelo Barbosa

Dear Sirs,

I tried the following solution to my problem but it seems that changing the 
space group to P1 makes the Primitive Brillouin Zone to be equal to the 
Conventional Brillouin zone.
However, for a base-centered monoclinic structure, they are not equal and to 
get the right band structure one must use the Primitive Brillouin zone high 
symmetry points (as have been shown in 
https://doi.org/10.1016/j.commatsci.2010.05.010 
).

In that article, they have a table with all the symmetry points for a 
base-centered monoclinic structure.
Unfortunately, they consider the lattice vectors with alpha < 90º instead of 
the gamma != 90º required by WIEN2k.
How can I transform those points from one representation to another?
And if I can calculate those points, can I manually choose them in XCrysden to 
generate the klist file instead of choosing them from the 3D image (since the 
image is wrong)?

Best regards,
Marcelo

> On 22 Sep 2017, at 19:09, Yundi Quan  wrote:
> 
> It happens sometimes. One possible workaround is to set the space group to P1 
> and use the same a, b, c, alpha, beta and gamma. That way you can select 
> k-points and use the for C2/m structure.
> 
> On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa  > wrote:
> Dear Sirs,
> 
> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which 
> has a monoclinic base-centered lattice.
> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go 
> through the center of any plane in the Brillouin zone (see figure in 
> attachment).
> Since the Brillouin zone is defined has the Wigner-Seitz cell of the 
> reciprocal lattice, shouldn’t all the reciprocal vectors go through the 
> center of the planes by definition?
> 
> To generate the structure, I used the following .cif file (CIF 
> ) but since the parameters in 
> the file are in the C 2/m representation, I started by running "x sgroup” to 
> get the structure with the parameters in the B 2/m representation (as WIEN2k 
> requires).
> 
> Thank you for your help.
> 
> Best regards,
> Marcelo
> 
> 
> 
> ___
> Wien mailing list
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> 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 
> 
> 
> 
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread lokanath patra

Dear Gavin and Jaro,

Thank you for your help and suggestions. I am able to solve my problem now.
I was calculating re xx and im xy components together with switch 6 in
case.injoint file. But as the off diagonal elements have interband
contribution only, it was not calculating the plasma frequency for them. By
calculating them separately, I am able to find the optical properties.

Thank you once again.

Regards,
Lokanath

On Thu, Oct 5, 2017 at 1:27 PM, Jaroslav Hamrle 
wrote:

> Dear Gavin,
>
> I will describe my observation:
> I have calculated optical (epzz) and magneto-optical (K, for example
> K=epxy for M001) spectra of permittivity elements for bcc Fe.
> The electronic structure calculations are spin polarized, with spin-orbit,
> run by commands:
>
> runsp_lapw -p
> runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
> x lapw2 -p -fermi -up -so
> x optic -p -up -so
> x joint -p -up
>
> For w2k version 16.1, the calculated spectra corresponds to the
> experimental spectra (for both epzz and K).
> For w2k version 17.1, the calculated spectra are half-value for both epzz
> and K, compared to the experiment.
>
> Figures comparing spectra are here:
>
> http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
> http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf
>
> In this example, I used permittivity spectra read directly from
> case.jointup files (I do not use output of kram).
> In the figures:
>   - solid (noisy) line is output from case.jointup
>   - the symbols are smeared spectra
>   - black '+' are the experimental spectra
>   - blue 'o' and red 'x' are spectra calculated by w2k version 17
>   - green '+' and yellow '*' are spectra calculated by w2k version 16
>   - y-axis denotes permittivity*E (in eV).
>
> That is why I have concluded that joint function in w2k version 17 has a
> bug in calculation of the optical permittivity. But I have not tested
> non-magnetic cases, I did it only for bcc Fe (sp+so).
>
> Hoping it helps.
> If I can help more, please let me know..
>
> With my regards
>
> Jaro
>
>
>
>
> On 04/10/17 16:40, Gavin Abo wrote:
>
> Dear Jaro,
>
> I thought the spin-polarized SO optic normalization was broken in older
> versions of WIEN2k and was fixed in 17.1:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
> Is it still broken?
>
> Kind Regards,
>
> Gavin
>
> On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
>
> Hallo,
>
> to calculate optical properties of Ni, after calculating electronic
> structure being spin-polarized and being with spin-orbit, do:
>
> 1) create both case.inop (your file looks correct) and case.injoint
>
> Example of case.injoint is:
>  example of case.injoint ===
> 1     : LOWER,UPPER and (optional) UPPER-VAL
> BANDINDEX
>0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>  4: SWITCH
>  9: NUMBER OF COLUMNS
>0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
>0...JOINTDOS FOR EACH BAND COMBINATION
>1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>2...DOS FOR EACH BAND
>3...DOS AS SUM OVER ALL BANDS
>4...Im(EPSILON)
>5...Im(EPSILON) for each band combination
>6...INTRABAND contributions
>7...INTRABAND contributions including band analysis
> = end example case.injoint 
>
> Now, you have to decide if you want to calculate optics at finer k-mesh
> than electronic structure, or the same mesh. In case electronic structure
> is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.
>
> 2a) when keeping the same k-mesh for optical calculations as for
> electronic structure, do:
>
>   x lapw2 -p -fermi -up -so
>   x optic -p -up -so   (your command in your email is opticc,  i.e.
> complex variant of command optic; opticc should be used when the structure
> lacks point symmetry, which Ni does not)
>   x joint -up
>   x kram -up
>
> 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
>   x lapw1 -p -up
>   x lapw1 -p -dn
>   x lapwso -up -p
>   x lapw2 -p -fermi -up -so
>   x optic -so -up -p
>   x joint -up -p
>   x kram -up
>
>
> 3) When using w2k version 17.1, there is a bug in the function joint when
> electronic structure is spin-polarized case with so. In this case, all
> optical constant outgoing function joint have half values for w2k ver 17.1
> compared to previous w2k versions. So either use w2k version 16.1 or
> smaller, or with w2k version 17.1, simply multiply all optical constants by
> factor 2.
>
> Hoping it helps
> Best regards
>
> Jaro
>
>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Jaroslav Hamrle


Dear Gavin,

I will describe my observation:
I have calculated optical (epzz) and magneto-optical (K, for example 
K=epxy for M001) spectra of permittivity elements for bcc Fe.
The electronic structure calculations are spin polarized, with 
spin-orbit, run by commands:


runsp_lapw -p
runsp_lapw -p -so -cc 0.01 -ec 0.001 -s lapw1
x lapw2 -p -fermi -up -so
x optic -p -up -so
x joint -p -up

For w2k version 16.1, the calculated spectra corresponds to the 
experimental spectra (for both epzz and K).
For w2k version 17.1, the calculated spectra are half-value for both 
epzz and K, compared to the experiment.


Figures comparing spectra are here:

http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf
http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf

In this example, I used permittivity spectra read directly from 
case.jointup files (I do not use output of kram).

In the figures:
  - solid (noisy) line is output from case.jointup
  - the symbols are smeared spectra
  - black '+' are the experimental spectra
  - blue 'o' and red 'x' are spectra calculated by w2k version 17
  - green '+' and yellow '*' are spectra calculated by w2k version 16
  - y-axis denotes permittivity*E (in eV).

That is why I have concluded that joint function in w2k version 17 has a 
bug in calculation of the optical permittivity. But I have not tested 
non-magnetic cases, I did it only for bcc Fe (sp+so).


Hoping it helps.
If I can help more, please let me know..

With my regards

Jaro



On 04/10/17 16:40, Gavin Abo wrote:


Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in 
older versions of WIEN2k and was fixed in 17.1:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:

Hallo,

to calculate optical properties of Ni, after calculating electronic 
structure being spin-polarized and being with spin-orbit, do:


1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
    1     : LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case 
electronic structure is calculated with k-mesh 30x30x30, it is good 
enough for Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

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


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use w2k 
version 16.1 or smaller, or with w2k version 17.1, simply multiply 
all optical constants by factor 2.


Hoping it helps
Best regards

Jaro



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--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: ham...@karlov.mff.cuni.cz
--

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SEARCH the MAILING-LIST at:  
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