[Wien] reletivistic effects

[Ридный Ярослав Максимович]

Hello, I am a user of software package WIEN2k.
In their calculations, I use PBE-GGA.
I've been doing calculations of iron.
Are the calculations in my relativistics effects.
If yes that as.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] TELNES Phosphorus L23 and L1 edge

[Kevin Jorissen]

The small bump you are seeing in your L23 calculation is indeed NOT the L1 
spectrum. You must calculate that separately. Each calculation of telnes 
calculates only excitations from the specified core state. 

There is no automated way. It seems easy enough to just calculate twice and add 
the results, as they are simple additive. It doesn't seem worth it to me to 
make the interface more complicated to automate several edges. 

I do have such functionality in the FEFF code but that is somewhat easier for 
reasons of methodology and efficiency. 

If you need to do many calculations (eg you're scanning a large set of lattice 
constants etc), a fairly straightforward script can call telnes twice, create a 
global energy grid, possibly interpolate the spectra, and sum them for each of 
your cases. This would be the current recommended way. You could also eg read 
individual spectrum files in MatLab and manipulate the arrays in s more 
interactive way. 

However I'm very willing to listen to your use case in more detail and be 
convinced. If there is a genuine use case, I'm happy to do the work to support 
it. 

Community input beyond the OP is also welcome. 

Cheers

Kevin





> On Mar 11, 2015, at 10:34 AM, massimiliano amato  wrote:
> 
> Dear WIEN2k users,
> I want to calculate the EEL spectra of phosphorus.
> In particular, I would be interested in simulate the spectrum in the range 
> between 120 and 220 eV, which should include both L23 (around 132 eV) and L1 
> (around 189 eV) edges.
> The problem is that with TELNES I can select only one edge (L23 OR L1): if I 
> select the L23 edge, the calculated spectrum shows a very small peak which 
> can be distinguished in correspondance of the L1 resonance, but with a 
> relative intensity negligible if compared with experimental spectra. 
> Therefore to obtain the "total" spectra, I can only simulate indipendently 
> sum up the single spectra of L23 and L1 edges. 
> Is there any way to improve this calculation and simulate simultaneously L23 
> and L1 edges in the same spectra?
> This question could be obviously extended to all cases in which more than one 
> edge fall in the same spectral region.
> Thank you in advance for your attention,
> kind regards
> 
> Massimiliano Amato
> Distretto Tecnologico Sicilia Micro e Nano Sistemi
> VIII Strada, 5 - zona industriale - 95121 Catania (Italy)
> 
> 
>  
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] TELNES Phosphorus L23 and L1 edge

[massimiliano amato]

Dear WIEN2k users,
I want to calculate the EEL spectra of phosphorus.
In particular, I would be interested in simulate the spectrum in the range
between 120 and 220 eV, which should include both L23 (around 132 eV) and
L1 (around 189 eV) edges.
The problem is that with TELNES I can select only one edge (L23 OR L1): if
I select the L23 edge, the calculated spectrum shows a very small peak
which can be distinguished in correspondance of the L1 resonance, but with
a relative intensity negligible if compared with experimental spectra.
Therefore to obtain the "total" spectra, I can only simulate indipendently
sum up the single spectra of L23 and L1 edges.
Is there any way to improve this calculation and simulate simultaneously
L23 and L1 edges in the same spectra?
This question could be obviously extended to all cases in which more than
one edge fall in the same spectral region.
Thank you in advance for your attention,
kind regards

Massimiliano Amato
Distretto Tecnologico Sicilia Micro e Nano Sistemi
VIII Strada, 5 - zona industriale - 95121 Catania (Italy)
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[Elias Assmann]

Glad you could solve the problem.

Could you clarify what happened?  If a bug like this exists in the 
current version of wplot2xsf, I would like to fix it.



Elias


On 03/11/2015 09:33 AM, wasim raja Mondal wrote:

Hi Kyhon,
 Just now I have solved the issue this way. Thanks a lot.

Regards
wasim

On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn mailto:kyohn1...@gmail.com>> wrote:

Hi, Mondal.

Could you try to delete "_" in the name of your files?
for example..,
[abc_qwe.vector] → [abcqwe.vector]

I had a similar experience to you (for old version of w2wan).

Have a nice day.!

- Kyohn

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at 
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Hi Kyhon,
Just now I have solved the issue this way. Thanks a lot.

Regards
wasim

On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn  wrote:

> Hi, Mondal.
>
> Could you try to delete "_" in the name of your files?
> for example..,
> [abc_qwe.vector] → [abcqwe.vector]
>
> I had a similar experience to you (for old version of w2wan).
>
> Have a nice day.!
>
> - Kyohn
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[Kyohn Ahn]

Hi, Mondal.

Could you try to delete "_" in the name of your files?
for example..,
[abc_qwe.vector] → [abcqwe.vector]

I had a similar experience to you (for old version of w2wan).

Have a nice day.!

- Kyohn
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Problems with hybrid calculations: case.vectorhf_old file missing

[Peter Blaha]

Hi,

Fabien Tranb already answered to you:

For -hf   you must set SCRATCH=./

You   CANNOT USE /home/matstud/WIENSCRATCH/as scratch.

In addition: run a "small example" first. (Something like MgO,.. maybe a 
4 times larger cell of MgO (P instead of F in a 1x1x1 supercell) and 
find out the scaling of a hybrid calculation.


I'm pretty sure that with your hardware this system cannot be handled 
(at least not with this 2x2x2 k-mesh). Even your lapw1 steps took 
several hours, and hf is about 100 slower ...




On 03/11/2015 01:53 AM, Paul Fons wrote:

I have an update and some questions on hybrid calculations on a 96 atom 
cluster.  I am running my initial tests with two 24 core machines connected by 
Infiniband.  I have included 4 k-points using a 2x2x2 MP grid.  My .machines 
file is as below.

lapw0:localhost:12
1:localhost:12
1:localhost:12
1:draco-ib:12
1:draco-ib:12
granularity:1
extrafine:1


  I have done a conventional PBE calculation on the same cluster using the above 
.machines file and the calculation finished without errors in a few hours.  I then 
initialized a hf calculation using lapw_hf_lapw and specified the same 2x2x2 grid.  
I specified 770 bands in my case.inhf as I have 1526 electrons.  The initialize ran 
without errors.  I then invoked the scf loop using “run_lapw -hf -p” using the same 
machines file.  The lapw0 and the initial part of the scf loop appears to have run 
without errors, but the calculation stopped on the second iteration of the SCF loop. 
 In particular, the second loop failed due to a missing file 
"/home/matstud/WIENSCRATCH/aCGT.vectorhf_old STATUS: old”.  Before I continue, 
I should add that the WIENSCRATCH environmental variable is correctly set and the 
directories on both machines exist.  I should add that of course the regular 
parallel PBE run ran without errors as well and I assumed it used the same scratch 
directories wit!

hout error
.  The file in question “aCGT.vectorhf_old” does not exist in either of the 
WIENSCRATCH directories nor does it exist in the home directory of the 
calculation.  The two nodes are gemini (localhost) and draco-ib (the 
infini-band connected second node).  The contents of the scratch directories on 
both nodes are listed below as well as the files with vector within the files 
on the project directory.   The current calculation only involves four k-points 
and I have been careful not to limit the number of MPI jobs to four.  I have 
done the calculation twice now with the same errors.  The first time, I tried 
it immediately after a successful PBE calculation while the second time I tried 
it after deleting all of the files in the WIENSCRATCH directory thinking it the 
file error could have been caused by filename confusion.  The end result was 
the same (reprinted below).  The run stops because the file aCGT.vectorhf_old 
cannot be found.  Are there any suggestions as to what I migh!
t try next
to solve the problem?  Thanks in advance for any help.




The actual run output went as follows:

run_lapw -hf -p -in1new 2
  LAPW0 END
  LAPW0 END
  LAPW1 END
mv: cannot stat `aCGT.vector': No such file or directory
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
mv: cannot stat `aCGT.vectorhf_old': No such file or directory
  LAPW2 END
mv: cannot stat `aCGT.vector': No such file or directory
LAPW2 - FERMI; weighs written
  LAPW2 END
  LAPW2 END
  LAPW2 END
  LAPW2 END
  SUMPARA END
  CORE  END
OPEN FAILED

   Above message repeats for a total of 48 times

error with vector files


   stop error






vector files in the different directories.

On gemini (locahost) working directory

ls -l aCGT*vector*
-rw-rw-r-- 1 matstud matstud 0 Mar  8 19:18 aCGT.vectorhf


On gemini (locahost) WIENSCRATCH

mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>ls -l 
$HOME/WIENSCRATCH
total 3592696
-rw-rw-r-- 1 matstud matstud 2943235040 Mar  9 13:31 aCGT.vector
-rw-rw-r-- 1 matstud matstud  367792558 Mar  9 14:11 aCGT.vector_1
-rw-rw-r-- 1 matstud matstud  367877082 Mar  9 14:11 aCGT.vector_2


On draco-ib (remote host) WIENSCRATCH directory

mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGT>ssh draco-ib ls 
-l WIENSCRATCH
total 718780
-rw-r--r-- 1 matstud matstud 367646498 Mar  9 14:04 aCGT.vector_3
-rw-r--r-- 1 matstud matstud 368373958 Mar  9 14:04 aCGT.vector_4




DAYFILE

cat aCGT.dayfile

Calculating aCGT in /usr/local/share/wien2k/Fons/aCGT
on gemini.a04.aist.go.jp with PID 45216
using WIEN2k_14.2 (Release 15/10/2014) in /home/matstud/Wien2K


 start  (Mon Mar  9 10:27:54 JST 2015) with lapw0 (40/99 to go)

 cycle 1(Mon Mar  9 10:27:55 JST 2015)  (40/99 to go)


   lapw0 -grr -p(10:27:55) starting parallel lapw0 at Mon Mar  9 
10:27:55 JST 2015

 .machine0 : 12 processors
755.913u 3.546s 1:06.22 1146.8% 0+0k 184+796936io 0pf+0w

   lapw0 -p (10:29:01) starting parallel lapw0 at Mon Mar  9 10:29:01 JST 
2015

 .machine0 : 12 processors
622.223u 2.856s 0:54.57 11

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

yes, but for newer version 1.0,  I am using wplot2xsf. I have attached two
file.


On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann 
wrote:

> On 03/10/2015 10:09 AM, wasim raja Mondal wrote:
>
>> *xsfAll.sh subdir_final*
>>
>
> If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer
> part of that.  The new version of wplot2xsf can convert all your plots in
> one step.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>


subdir_final.psiarg.tar.gz
Description: GNU Zip compressed data
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[Elias Assmann]

On 03/11/2015 07:24 AM, wasim raja Mondal wrote:

wplot2xsf.py subdir_final 2 >>o.out


I think wplot2xsf.py is still the pre-1.0 incarnation of wplot2xsf_lapw 
(as it is known in the new Wien2k distribution).  Two suggestions if you 
want to use the new version now:


* Remove the old wien2wannier from your $PATH.

*  Read the documentation.  Yes, even if you are an experienced pre-1.0 
user; a lot of things have changed.  You may get away with only looking 
at the file CHEATSHEET.



Is this o.out file is in xsf format which I have to see in xcrysden?


That does look like an xsf file (just look at another xsf and compare — 
there is also a good description of the format on the XCrySDen homepage 
http://lmgtfy.com/?q=xsf+format&l=1).



Elias


CC: Wien2k list for the archives.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html