Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin

* I see that the procedure in w2web is different from that of terminal

* I couldn't understand why

use x lapw1 -band -dn -orb  when up is selected

and

use x lapw1 -band -up -orb  when dn is selected

* Do we make one plot for both spins or one plot for every spin?

Best regards

 --
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Gavin Abo

Your procedure looks like it would likely work fine.

However, as I mentioned before [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15331.html 
], I would follow the bandstructure steps that w2web gives, which is 
most likely the following (as w2web might change them depending on what 
settings are activated):


Spin UP selected

create case.klist_band
x lapw1 -band -up -orb
x lapw1 -band -dn -orb
edit case.insp (insert EF)
x spaghetti -up

Then, Spin DOWN selected

x lapw1 -band -dn -orb
x lapw1 -band -up -orb
edit case.insp
x spaghetti -dn

Regarding DOS, you can also follow the steps that w2web gives.

On 1/16/2017 3:38 PM, Abderrahmane Reggad wrote:

Thank you Dr Gavin for the detailed explanation

Can we adopt this procedure for band structure

  x lapw1(c) -band -up -orb   # eece potential is included by orb
  x lapw1(c) -band -dn -orb
  x spaghetti (-c) -up
  x spaghetti (-c) -dn
Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Abderrahmane Reggad
Thank you Dr Gavin for the detailed explanation

Can we adopt this procedure for band structure

 x lapw1(c) -band -up -orb   # eece potential is included by orb

 x lapw1(c) -band -dn -orb

 x spaghetti (-c) -up

 x spaghetti (-c) -dn


Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Gavin Abo


The main script  x_lapw has a flag " -eece " and the script x lapw1 
doesn't


I don't know what's the difference between them


x_lapw is a C shell (csh) [1] script.

Refer to what is given under section "5.1.1 Main execution script (x 
_lapw)" on page 60 in the WIEN2k 16.1 usersguide:

---
USAGE: x PROGRAMNAME [flags]

FLAGS:
...
-eece -> for hybrid-functionals (lapw0,lapw2,mixer,orb,sumpara)
---

The x is a symbolic link to the x_lapw script.

The PROGRAMNAME and [flags] are arguments [2] that are passed to the 
x_lapw script.  Thus, lapw1 is the PROGRAMNAME in the terminal command 
"x lapw1".


As the usage description shows, when [flags] is set to -eece, such that:

x PROGRAMNAME -eece

PROGRAMNAME should be replaced by only lapw0, lapw2, mixer, orb, or sumpara.

Though, I haven't figured out yet why -eece is needed for orb.  The "x 
-h orb" gives:


x orb [ -up/-dn/-ud -eece]

The dayfile for an eece calculation in an old post [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09857.html 
] has


(x) orb -up -p

when I had some expectation from the x_lapw usage description to see 
something like:


(x) orb -up -p -eece

Though, in the 7.3 ORB section of the WIEN2k 16.1 usersguide on page 
118, it does NOT have the -eece:


x orb [ -up/-dn/-ud ]

So I would use "x orb -eece" to be safe, but I suspect that the -eece 
flag might not be needed with orb.


[1] https://en.wikipedia.org/wiki/C_shell
[2] https://en.wikibooks.org/wiki/C_Shell_Scripting/Parameters
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Abderrahmane Reggad
Hello again

According to the notes of Elias Assmann (
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ldau.pdf)
the program flow of the EECE method is as follows:

runsp -eece

- lapw0 lapw1 -orb -up,dn
 -lapw2 -up,dn
- lcore -up,dn
 -lapwdm -up,dn
- lapw2 -eece -up,dn
- lapw0 -eece orb -up,dn
- mixer -eece

and apw1 -orb includes EECE potential

Thanks to all

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Abderrahmane Reggad
Thank you again Dr Gavin for the answer

Effectively what you have said

The adding of the flag "-eece" doesn't make error but it doesn't make change

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Gavin Abo
As you have said, putting -eece after x spaghetti should make no 
calculation difference, such that it does no harm (similar to adding 
-orb [1]) as the switch currently seems to do nothing for spaghetti, 
except for maybe wasting your own time from continually typing those 
extra unneeded keystrokes on your keyboard.


[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14566.html


On 1/16/2017 5:40 AM, Abderrahmane Reggad wrote:

Thanks Dr Gavin for your answer

- The the -eece flag exists for the script x lapw ( page 58 of the 
usetguide ( 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) 
and I tried it and it works well.


- Even for spaghetti I have executed the following command and it 
doesn't give error but i don't know if it's correct or no.


Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Abderrahmane Reggad
I am sorry I have made mistake

The main script  x_lapw has a flag " -eece " and the script x lapw1 doesn't

I don't know what's the difference between them

And about the difference between the x lapw1 and x lapw1 -eece commands
lies in the fact that the first is for standard method (gga or lda ) while
the latter is for the gga+eece or lda+eece.

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Fecher, Gerhard
Do you mean x_lapw or x lapw ? Sometimes an underscore makes a difference !
and what was the difference between x lapw1 -eece and x lapw1, when you tried 
it ?

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 Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Montag, 16. Januar 2017 13:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] How to calculate Band structure and DOS by the onsite 
hybrid method

Thanks Dr Gavin for your answer

- The the -eece flag exists for the script x lapw ( page 58 of the usetguide ( 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I 
tried it and it works well.

- Even for spaghetti I have executed the following command and it doesn't give 
error but i don't know if it's correct or no.

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-16 Thread Abderrahmane Reggad
Thanks Dr Gavin for your answer

- The the -eece flag exists for the script x lapw ( page 58 of the
usetguide (
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I
tried it and it works well.

- Even for spaghetti I have executed the following command and it doesn't
give error but i don't know if it's correct or no.

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-15 Thread Gavin Abo

In a terminal ($ is a bash shell):

$ x -h lapw1 | tail -1
x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only 
-nmr -scratch dir]

$ x -h spaghetti | tail -1
x spaghetti [-up/-dn -so -p -hf -enefile]

Using "x -h PROGRAMNAME" above, the -eece flag is not given as a valid 
option for lapw1 and spaghetti.


In w2web, with spin polarized and eece checked under Execution->run SCF, 
the Tasks->Bandstructure gives with Spin UP selected:


create case.klist_band
x lapw1 -band -up -orb (orb boxes are unchecked, but they can be 
manually checked [1])
x lapw1 -band -dn -orb (the -c flag should be dropped so that it can be 
automatically detected [2])

edit case.insp (insert EF value into the file)
x spaghetti -up

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00815.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html


I have found the procedure for DFT+U and I have deduct that for onsite 
hybrid as follows and I want to know if it's correct:


  * *Band Structure*

 1. copy case.klist (case= hcp,fcc,bcc,sc)
 2. copy case.insp and enter the value of  Efermi in case.scf2
 3. verify Emin Emax (-3.5 3.5)in the files  case.in1(c), case.klist
 4. x lapw1(c) -band -up -eece
 5. x lapw1(c) -band -dn -eece
 6. x spaghetti (-c) -up -eece
 7. x spaghetti (-c) -dn -eece

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Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-14 Thread Abderrahmane Reggad
Hello again

I have found the procedure for DFT+U and I have deduct that for onsite
hybrid as follows and I want to know if it's correct:


   - *Band Structure*


   1. copy case.klist (case= hcp,fcc,bcc,sc)
   2. copy case.insp and enter the value of  Efermi in case.scf2
   3. verify Emin Emax (-3.5 3.5)in the files  case.in1(c), case.klist
   4. x lapw1(c) -band -up -eece
   5. x lapw1(c) -band -dn -eece
   6. x spaghetti (-c) -up -eece
   7. x spaghetti (-c) -dn -eece



   - *DOS*


   1. x kgen : triple the k-pointd number
   2. verify Emin Emax (-3.5 3.5) dans case.in1(c), case.klist
   3. copy case.int
   4. x lapw1(c) -up -eece
   5. x lapw1(c) -dn -eece
   6. x lapw2(c) -up -qtl
   7. x lapw2(c) -dn -qtl
   8. x lapwdm(c) -up
   9. x lapwdm(c) -dn
   10. x orb -up
   11. x orb -dn
   12. enter the value of Efermi (grep :FER *scf -last value) in the
   case.qtl(up/dn)
   13. edit the file case.int by respecting the files case.struct and
   case.qtl
   14. x tetra (-c) -up -eece
   15. x tetra (-c) -dn -eece


Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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