[Wien] fast direct vs indirect band gap check

[pavel.ondracka]

Dear Wien2k mailing list,

the case.scf2 file contains the GAP value, can I find somewhere in the scf* 
or output* files also the two kpoints corresponding to this gap, eg. 
positions of the bottom of the conduction band and top of the valence band?
I can of course plot the band structure or go over the eigenvalues in energy
files manually (or with some script), just wondering if this information is 
already printed somewhere and can be obtained in an easy way.

Best regards
Pavel Ondračka
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Re: [Wien] optic (transitions)

[pavel.ondracka]

-- Původní zpráva --

Od: emami seyyed amir abbas 
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 15. 10. 2016 11:18:32
Předmět: [Wien] optic (transitions)

"
Dear users

I obtained dielectric function curve (both real and imaginary). There are 
some peaks in imaginary part of dielectric function which correspond to 
transition on its band structure. How can i specify which transition in 
bands correspond to those peaks? 

Thanks in advance.

___"
 


Dear Emaji,




in case.injoint you can select switch 5 to "output imaginary part of the 
dielectric tensor for each band combination". This should be roughly what 
you want. Just be extra careful when interpreting the results. Band 
combination actually means band-index combination here, eg. in case of 
bandcrossings in your electronic structure the band index is not what you 
would expect as band in fundamental sense.





Best regards

Pavel




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[Wien] off-diagonal dielectric tensor components from BSE

[pavel.ondracka]

Dear Wien2k mailing list,

just wondering if it is possible to calculate also the off-diagonal tensor 
components with the BSE module (I'm specifically interested in the xz 
component for a monoclinic cell). No matter what I tried I can only get the 
diagonal xx, yy and zz components.

Did anyone noticed any scaling problems in DM? For me it scales roughly as n
_k x n_q x n_G^2 x n_val x n_cond however at some point when increasing k 
(and q)-mesh it just doesn't finish at all (at least not in the timeframe 
estimated from scaling at smaller system sizes). I did check that I'm not 
memory bound and random probe to few processes shows some idling in MPI_
wait, however  I was not able to investigate much further.

Best regards
Pavel Ondračka

P.S. I'm aware BSE code is not supported by developers, I am just hoping 
that some user has more experience than myself.

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Re: [Wien] force difference between LAPW and PAW method

[pavel.ondracka]

-- Původní zpráva --
Od: Peter Blaha 
Komu: A Mailing list for WIEN2k users 
Datum: 29. 1. 2016 12:18:58
Předmět: Re: [Wien] force difference between LAPW and PAW method

"If the disordered compound goes metallic ??? it could be a problem. The 
default WIEN2k is using TETRA, while VASP uses a large broadening."



The resulting structure has gap at least as large as TiO2.

"
Again, forget the 400 eV of the PAW calculation. It has NOTHING to do 
with our RKmax and our basis sets are usually more efficient.

In any case, RKMAX=8.5 is "more than overconverged", since your smallest 
sphere is probably Oxygen. I'd start such a calculation with RKMAX=5 and 
later check with 6 and/or 7."


""
True, for usual calculations I use value RKMAX around 7.0 for such 
compounds, I went to 8.0 just for convergence checking purposes. However 
average differences in forces between 7.0 and 8.0 were quite small < 0.2
mRyd/Bohr

"
Another possible problem: SiO2 might have small spheres for Si leading 
to quite some core leakage ??? Either use .lcore or put the Si-2p as 
semicore !"



Indeed I've noticed that silicon gets very small sphere especially with the 
new scheme in setrm. I'm using the "original" scheme, where the Si usually 
gets same sphere as O, around 1.5. Also Si2-p states were chosen as 
semicore. No core leakage warnings in logs.

"
On 01/29/2016 12:04 PM, Pavel Ondračka wrote:
> Peter Blaha píše v Pá 29. 01. 2016 v 11:43 +0100:
>> This looks fairly large.
>>
>> I do NOT understand your statement of using "the same RKMAX" ???
>> PAW does not have RKMAX and their KMAX has NOTHING to do with ours.
>> What was your RKMAX and what are youre sphere sizes ???
>
> Sorry, the right word should probably be "equivalent RKMAX". As
> mentioned in the original email, the RKMAX was calculated from cutoff
> in EV using the scheme from userguide (sqrt(cutoff in Ryd) * size of
> smallest sphere). Specific values differed between cells, smallest
> spheres were around 1.5 and the RKMAX was around 8.0 (PAW cutoff of
> 400eV).
>>
>> k-mesh: not only the grid is important ! As far as I know, VASP
>> usually
>> uses a "huge" temperature broadening. What FERMI-method are you using
>> ?
>
> default
>
>> spin-polarization ??
>
> no
>
>> Is the PAW done with VASP and a fairly new release (accurate PAW
>> potentials ?)
>
> It was VASP and it was one of the latest versions. Will check for
> specifics.
>
>>
>> On 01/29/2016 10:50 AM, Pavel Ondračka wrote:
>>> Dear Wien2k mailing list,
>>>
>>> I've been doing some calculation on a moderately large (around 100
>>> atoms) amorphous-like SixTi1-xO2 cells produced by simulated
>>> annealing
>>> MD in a PAW software. According to my colleague who did the final
>>> force
>>> relaxation, the residual forces on atoms should be around 0.5
>>> mRyd/Bohr. However when I calculate forces in Wien2k I see forces
>>> of
>>> order of magnitude larger, eg. some as large as 30mRyd/Bohr.
>>>
>>> This are exactly the same calculations: both using PBE, same k-
>>> grid,
>>> same RKMAX (calculated from cutoff using the formula from UG) and
>>> I've
>>> spent a lot of time checking the force convergence with respect to
>>> all
>>> possible parameters.
>>>
>>> We did some tests with small cells (eg. 10 atoms) and there we can
>>> get
>>> a consistent results with max difference of forces around 10-20%
>>> which
>>> I find reasonable. I'm actually quite clueless about it. I've been
>>> suspecting user error at the beginning however I haven't found any
>>> so
>>> far. My current theory is that in this large cases without symmetry
>>> maybe the small differences between methods somehow sum up and
>>> hence
>>> the big difference in final forces, however I would like to hear
>>> your
>>> opinion in this matter.
>>>
>>> Best regards
>>> Pavel Ondračka
>>> ___
>>> 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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theochem.tuwien.ac.at/index.html
>

-- 

P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] force difference between LAPW and PAW method

[pavel.ondracka]

-- Původní zpráva --
Od: Laurence Marks 
Komu: A Mailing list for WIEN2k users 
Datum: 29. 1. 2016 13:34:23
Předmět: Re: [Wien] force difference between LAPW and PAW method

"

Did you check the absolute cell size for the two - minimize the energy w.r.
t. size?

"



The absolute cell size was fixed (same in both softwares of course) and was 
calculated using experimental densities for the mixtures. No minimization 
with respect to cell volume was done, however I would expect it to be near 
equilibrium. My main goal with those cells is to calculate the XPS shifts of
O1s peak (using the slater transition state method) to help in evaluation of
some experimental XPS data, so I wanted to stick with the experimental 
densities.




Would some stress in the cell explain the difference between the methods?

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Re: [Wien] force difference between LAPW and PAW method

[pavel.ondracka]

-- Původní zpráva --
Od: Peter Blaha 
Komu: A Mailing list for WIEN2k users 
Datum: 29. 1. 2016 12:56:20
Předmět: Re: [Wien] force difference between LAPW and PAW method

"Maybe one should use in VASP also a PAW potential which has Si-2p as 
valence. 
""
"
Thanks for the advice, we will try this. 

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[Wien] dSCF vs Slater's transition state for XPS shifts

[pavel.ondracka]

Dear Wien2k mailing list,

recently I've become interested in calculating XPS shifts for some TiO2-
based compounds. For some initial testing I've took plain rutile and 
anatase, made a supercells around 100 atoms and calculated shifts of core O 
1s state to get familiar with the process. I've tried two approaches: 
deltaSCF and the Slater's transition state as suggested for example here: 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01128.html 
.
The Slater's transition state approach seems to work fine and the rutile O 1
s state is predicted 0.38eV deeper than in the anatase, in accordance with 
experimental value (0.4eV [1]), however for deltaSCF approach I get 
completely different trend and the rutile O 1s state is predicted 1eV above 
anatase O 1s.
Since in all papers and tutorials I've read the both approaches should give 
very similar results, it is quite bothering me, why I'm getting this 
difference. Can anyone suggest a reason for this discrepancy? The cases were
converged with respect to number of k-points as well as Rkm and the 
supercell size should also hopefully be enough... I've also tried LDA vs 
PBE, however the result were the same. 
Any ideas?

Best regards
Pavel Ondračka

[1] Pfeifer, V., Erhart, P., Li, S., Rachut, K., Morasch, J., Brötz, J., … 
Klein, A. (2013). Energy Band Alignment between Anatase and Rutile TiO 2. 
The Journal of Physical Chemistry Letters, 4(23), 4182–4187. http://doi.org/
10.1021/jz402165b
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Re: [Wien] optic with hf

[pavel.ondracka]

Adding -hf switch to joint did the trick, works like a charm now.
Thank you
Pavel

-- Původní zpráva --
Od: t...@theochem.tuwien.ac.at
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 15. 6. 2015 21:47:49
Předmět: Re: [Wien] optic with hf

Hi,

You need -hf for joint as well: x joint -hf

F. Tran

On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote:

 Dear Wien2k mailing list,
 
 what is the needed procedure to run optic after hybrid calculation?
 I've tried:
 x lapw2 -hf -fermi
 x optic -hf
 after  run_lapw -hf -p succesfully finished (calculated :GAP value is 
looking good, when compared to plain PBE), however the dielectric function 
does not
 shift to higher energies (in comparison to the PBE run).
 
 Best regards
 Pavel Ondračka
 
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[Wien] optic with hf

[pavel.ondracka]

Dear Wien2k mailing list,

what is the needed procedure to run optic after hybrid calculation?
I've tried:
x lapw2 -hf -fermi 
x optic -hf
after  run_lapw -hf -p succesfully finished (calculated :GAP value is 
looking good, when compared to plain PBE), however the dielectric function 
does not shift to higher energies (in comparison to the PBE run).

Best regards
Pavel Ondračka
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Re: [Wien] inverse participation ratio

[pavel.ondracka]

I was looking into this and the filtvec approach seems to be the most 
promising.
What I was trying to do was select one bandindex with filtvec, than run lapw
2 and get clmval file, use mixer to get clmsum file and finally use aim to 
get the charge distribution over atomic basins.
My test cases for now were just two simple cells, NaCl and TiO2 in rutile 
structure, that I have around from some other testing.

I run into problems in lapw2, when i replace vector with vectorf produced 
with filtvec.
for NaCl
the error FOURIR2 - Error is shown, lapw2 error contains 'FOURIR' -  Read
Error
for TiO2
the error is little bit different:
forrtl: severe (24): end-of-file during read, unit 10, file /home/ondracka/
TiO2/rutile/100k_7Rk_GGA/IPR/IPR.vector
lapw2.eroor just says Error in LAPW2

in both cases the case.clmval file is written however it contains only the 
charge inside atomic spheres and not in the intersticial space.
Is actually lapw2 supposed to work with partial vector files produced by 
filtvec?


Sidenote:
I noticed a few possible improvements in the userguide during this:
1) in the filtvec section of the userguide (page 146) in the two sample 
input files the line with top of file should be replaced with top of 
file: case.inf, since those are example of case.inf input file, however 
there is no mention how the file should be named.
2) in the same section, first line in Global Selection Mode sample file, 
the comment number of k-points, k-points would be much clearer with 
number of k-points list items, k-points. For example when I wanted to 
select all of 100 k-points, it took me some time to realize the right 
notation should be 2 1 -100 and not 100 1 -100
3) also the table 4.3 in the userguide seems to be a little bit outdated 
regarding the required and optional input files for programs, I noticed lapw
2 actually requires case.kgen (now listed as optional) and mixer requires 
case.inc (however I don't know how much up to date is that table anyway)



-- Původní zpráva --
Od: Laurence Marks l-ma...@northwestern.edu
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:07:20
Předmět: Re: [Wien] inverse participation ratio



A small comment on what Peter suggested. It would not be hard to modify aim 
to use a clmval since the code has similarities to lapw5 where that is 
already done - look for the switch in lapw5 then do something similar in 
aim. (I am slightly surprised it is not already there.) 

Using filtvec or lapw2 with energy limits you may then be able to come close
to what you want, but perhaps not exactly what you are looking for.

I am not certain about Peter's idea of fiddling the input to mixer to do the
normalization -- it might work or could just crash. You probably need to 
create case.clmcor files with nothing in them by changing case.inc so it has
no electrons. Then force PRATT 1.0 to be used (but this might be trapped). 
Some fiddling needed here.

You may also come close by using filtvec or limited energy ranges and look 
at the :QTL numbers from lapw2 or qtl.

Or some combination of filtvec/energy ranges with lapw2, then lapw5 and 
critc2.

Or switch to some orbital code, perhaps the best option if you really need 
the numbers.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu(http://www.numis.northwestern.edu)
MURI4D.numis.northwestern.edu(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 Feb 19, 2015 7:05 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
(mailto:pbl...@theochem.tuwien.ac.at) wrote:
The Mullican charges are not possible within wien2k, since we do not
have overlapping atomic wavefunctions.

AIM should be possible with some trick. You have to run in 2 steps, in
the first one you provide the total density and determine the basin, in
the INTEG step you provide a density of a single state. However, the
corresponding case.clmval file cannot be just copied to clmsum, since
its normalization is different. Instead, you have to put it through
mixer (without core and clmsum_old densities and without
renormalization) to create a pseudo-clmsum file.

In any case, you will never recover eg. a delocalized 4s electron in any
basin 


On 02/19/2015 01:33 PM, Pavel Ondracka wrote:
 Dear Wien2k mailing list,

 I would like to estimate electron localization by computing the inverse
 participation ratio. For that I need to get the Mulliken point charges
 q_i(E) residing at an atomic site i for an eigenstate with energy
 eigenvalue E.

 For start I would like to get it inside the atomic spheres, can someone
 advice me how?
 Also if possible I would like to get it inside atomic basins determined
 with AIM. Is this possible, or can I get only the total charge inside
 the basin with AIM?

 Best regards
 

Re: [Wien] inverse participation ratio

[pavel.ondracka]

Thanks a lot for all the ideas.

Using another code is not an option, since I already have a lot of large 
cases computed with Wien2k, so that would be a huge amount of work to redo 
that. On the other side, I don't probably need the exact numbers, basically 
what I would like to do is some graphs like in [1] (figure 6), or [2] 
(figures 1,4,6). I can already somehow estimate the localization from 
spaghetti plots with band characters, but the IPR should show it much 
better.
 I'll try your ideas over the weekend and I'll let you know how it worked...

Best regards
Pavel

[1] Prasai, B., Cai, B., Underwood, M. K., Lewis, J. P.  Drabold, D. a. 
Properties of amorphous and crystalline titanium dioxide from first 
principles. J. Mater. Sci. 47, 7515–7521 (2012).

[2] Atta-Fynn, R., Biswas, P., Ordejón, P.,  Drabold, D. A. (2004). 
Systematic study of electron localization in an amorphous semiconductor. 
Physical Review B, 69(8), 085207.

-- Původní zpráva --
Od: Laurence Marks l-ma...@northwestern.edu
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:36:40
Předmět: Re: [Wien] inverse participation ratio



I do try and trap various odd cases during a normal scf run, and have never 
thought of just using mixer as a conversion so it might be broken by a trap 
:-(. I am pretty sure I put something in for the next version for some other
reasons that probably breaks this; there might already be something there in
the current version. (If there are problems with input files during an scf 
run the mixer switches to Pratt as a last resort. A full Pratt step could 
then be very bad.)

Copying the case.clmval to case.vrespval and using -vresp (I.e. x mixer_
vresp) may be safest as this is forced to a full Pratt step with no 
renormalization. The copy case.vrespsum to case.clmsum or edit the aim.def 
file.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu(http://www.numis.northwestern.edu)
MURI4D.numis.northwestern.edu(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 Feb 19, 2015 8:20 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
(mailto:pbl...@theochem.tuwien.ac.at) wrote:
I'm pretty sure mixer works that way (unless Lauri has broken it
recently ?):

when you provide just a case.clmval file (no clmcor, no clmsum_old !!!)
it cannot mix anything, just transfer clmval into clmsum.

And to switch off renormalization, put NO for NORM in case.inm.


On 02/19/2015 03:06 PM, Laurence Marks wrote:
 A small comment on what Peter suggested. It would not be hard to modify
 aim to use a clmval since the code has similarities to lapw5 where that
 is already done - look for the switch in lapw5 then do something similar
 in aim. (I am slightly surprised it is not already there.)

 Using filtvec or lapw2 with energy limits you may then be able to come
 close to what you want, but perhaps not exactly what you are looking for.

 I am not certain about Peter's idea of fiddling the input to mixer to do
 the normalization -- it might work or could just crash. You probably
 need to create case.clmcor files with nothing in them by changing
 case.inc so it has no electrons. Then force PRATT 1.0 to be used (but
 this might be trapped). Some fiddling needed here.

 You may also come close by using filtvec or limited energy ranges and
 look at the :QTL numbers from lapw2 or qtl.

 Or some combination of filtvec/energy ranges with lapw2, then lapw5 and
 critc2.

 Or switch to some orbital code, perhaps the best option if you really
 need the numbers.

 ___
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu(http://www.numis.northwestern.edu) http://www.
numis.northwestern.edu(http://www.numis.northwestern.edu)
 MURI4D.numis.northwestern.edu(http://MURI4D.numis.northwestern.edu) 
http://MURI4D.numis.northwestern.edu(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 Feb 19, 2015 7:05 AM, Peter Blaha pbl...@theochem.tuwien.ac.at
(mailto:pbl...@theochem.tuwien.ac.at)
 mailto:pbl...@theochem.tuwien.ac.at(mailto:pbl...@theochem.tuwien.ac.at)
 wrote:

     The Mullican charges are not possible within wien2k, since we do not
     have overlapping atomic wavefunctions.

     AIM should be possible with some trick. You have to run in 2 steps, in
     the first one you provide the total density and determine the basin, 
in
     the INTEG step you provide a density of a single state. However, the
     corresponding case.clmval file cannot be just copied to clmsum, since
     its normalization is different. Instead, you have to put it through
     

Re: [Wien] mBJ error

[pavel.ondracka]

Hi,

I guess you are using gcc or some other non intel compiler...
This is a syntax that works with ifort but is not a part of the fortran spec.
You can make it work by replacing the (1X,    ,I10) with (9X,I10) 
But I'm not a fortran expert, so I'm not 100% sure if this is indeed equivalent.

Best regards

Pavel

-- Původní zpráva --
Od: berber mo 
Datum: 6. 12. 2013
Předmět: [Wien] mBJ error

Dear all 

I install the latest version of WIEN2k (13.1)
I followed all the steps (MBJ) mentioned in userguide..
I chose the GaAs structure as an example
but in the last step I have the following error:
GaAs$ run_lapw -i 80
hup: Command not found.
STOP  LAPW0 END
At line 1831 of file lapw0.F (unit = 11, file = 'GaAs.r2v')
Fortran runtime error: Constant string in input
format
(1X,    ,I10)
 ^

   stop error



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