[Wien] Full hybrid methode

[djamel slamnia]

Hi wien2k user,sI m trying to plot band structure with full hybrid in the 
following steps 1. x kgen2.klist_band3. run_bandplothf_lapw (lapw1 end. error 
in creat_stars 1)4.case.inspHow Can i dolce this error :  error in creat_stars 1
Thanks in advance
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Re: [Wien] DOS with -hf

[djamel slamnia]

 I need help to plot band structure with HF According to UG :1. Creat klist 
band2. Execut run_bandplothf_lapw but in this step They comment (but tout still 
need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf
I need correct steps plz.         And thanks in advanceLe vendredi 15 
janvier 2021 à 17:24:56 UTC+1, Peter Blaha  a 
écrit :  
 
 For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf 
after running kgen ??), it is not so clear how to solve your problem.

In principle you should have    saved    the calculation before doing 
band structure. If so, just execute  restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you 
cannot just run  x kgen, but follow the procedure in the UG 
(usersguide) using  run_kgenhf -newklist  and at least one iteration.

You should be able to find this in the UG even without knowing the page 
number. TIPP:  Use search in the pdf file viewer.


Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. 
> After this calculation I did a Bandstructure before DOS. There is no 
> error and problem in Bandstructure.
> In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in 
> DOS calculation for denser k-mesh.
> How can I solve this problem?
> What are UG suggestions? and page number?
> 
> Peter Blaha  >, 14 Oca 2021 Per, 22:37 tarihinde 
> şunu yazdı:
> 
>    Two tips:
> 
>    Did you do a bandstructure before the DOS ??  Then the vectorhf file
>    may
>    not be on a terahedral mesh.
>    Also make sure that you did not change the k-mesh for HF
>    calculations in
>    the trivial way only (just x kgen) but follow the UG suggestions.
> 
>    It looks as if the qtl file has the qtls on a different kmesh !!
> 
>    Then view case.qtl. Does it look as it should ???
>    Do you really have 8311 bands ???  I doubt.
>    How many k-points do you have  ?
>    Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
>    you have ?
> 
> 
>    Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
>      > Dear Wien2k users,
>      > In DOS calculation with -hf flag,
>      >
>      > I do this steps
>      >
>      > x lapw2 -qtl -hf
>      >   LAPW2 END
>      > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
>      >
>      > x tetra -hf
>      >   qtl-reading error  0.000E+00           4  0.9992300    
>       0.000E+00
>      >    0.4996100      0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
>      >     23
>      >   ISORT=           2
>      > error reading qtl-file
>      > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>      >
>      > Is there any problem "error reading qtl- file" message?
>      > If there is a problem, please let me know how I solve this problem?
>      >
>      > Respects
>      >
>      > ___
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>    
>      >
> 
>    -- 
>    --
>    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
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Re: [Wien] Mailing List

[djamel slamnia]

 thanks for replay :my compound has one Mn atom with one position , i'm trying 
to split it to get tow atoms of Mn in unit cell but i cant  because Mn has one 
position can i do for exemple : displace (at least one) atoms
Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien 
 a écrit :  
 
 You need to construct a super cell which contains several Mn atoms (at least 
one for each orientation of the magnetic moment).
Then, you need to put labels (1, 2) in case.struct to avoid to reobtain the 
original cell after init_lapw.
See for instance discussion here
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html

From: Wien  on behalf of djamel 
slamnia 
Sent: Thursday, July 23, 2020 5:25 PM
To: A. Mailing List for WIEN2k Users
Subject: [Wien] Mailing List
  
Dear wien2k user's 

for antiferromagnetic calculation : i have to split the position of Mn atom to 
get 2 atoms in unit cell but 
in my case.struct the Mn atom has only one position 

so what i have to do ???

can i displace Mn atom ??

thanks in advance     
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[Wien] Mailing List

[djamel slamnia]

Dear wien2k user's 
for antiferromagnetic calculation : i have to split the position of Mn atom to 
get 2 atoms in unit cell but in my case.struct the Mn atom has only one 
position 
so what i have to do ???
can i displace Mn atom ??


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Re: [Wien] help

[djamel slamnia]

 recommended by you 

Le jeudi 7 mai 2020 à 02:02:18 UTC+1, djamel slamnia  
a écrit :  
 
  all
Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks 
 a écrit :  
 
 Why do you want to fix them? In general that is (IMHO) bad science.
What do you want to fix? X, y, z or all?

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, May 6, 2020, 19:49 djamel slamnia  wrote:

 yes that what i want to fix certain atom positions
for this positions  : ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
>
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
>
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
>
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
>
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
>
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
>
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
>
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
>
> Position3 X= 0.0978 Y=0.3320 Z=0.2532

accordng to position icase.inM :for  atom 1 :  1.0 1.0 1.0 1for  atom 2    1.0 
1.0 1.0 1for  atom 3    1.0 1.0 1.0 1                      1.0 1.0 1.0 1        
              1.0 1.0 1.0 1                      1.0 1.0 1.0 1                  
    1.0 1.0 1.0 1                      1.0 1.0 1.0 1which i put 0 or 1 in 
case.inM ???

Le mercredi 6 mai 2020 à 23:59:07 UTC+1, Laurence Marks 
 a écrit :  
 
 No, you do not have to change case.inM unless you want to fix certain atom 
positions (not recommended by me). Only to be done by experts please.
If you have an old case.inM from some related but different structure in the 
diretory, delete it -- a correct one will be generated for you when it is 
needed.
On Wed, May 6, 2020 at 5:19 PM djamel slamnia  wrote:

 thanks a lot for reply Mr Blaha
yes it will be creat it automaticaly but we have to change the file case.inM 
according to positions of atoms 


Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha 
 a écrit :  
 
 Yes, you need a case.inM file.

But don't worry, it will be created automatically for you when you run

run_lapw -min



Am 06.05.2020 um 21:52 schrieb djamel slamnia:
> *dear wien2k user's *
> *for minimisation positions:   i need  case.inM  for position below ???*
> 
> ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
> 
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
> 
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
> 
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
> 
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
> 
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
> 
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
> 
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
> 
> Position3 X= 0.0978 Y=0.3320 Z=0.2532
> 
> 
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> 

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vien

Re: [Wien] help

[djamel slamnia]

 all
Le jeudi 7 mai 2020 à 02:01:15 UTC+1, Laurence Marks 
 a écrit :  
 
 Why do you want to fix them? In general that is (IMHO) bad science.
What do you want to fix? X, y, z or all?

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, May 6, 2020, 19:49 djamel slamnia  wrote:

 yes that what i want to fix certain atom positions
for this positions  : ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
>
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
>
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
>
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
>
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
>
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
>
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
>
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
>
> Position3 X= 0.0978 Y=0.3320 Z=0.2532

accordng to position icase.inM :for  atom 1 :  1.0 1.0 1.0 1for  atom 2    1.0 
1.0 1.0 1for  atom 3    1.0 1.0 1.0 1                      1.0 1.0 1.0 1        
              1.0 1.0 1.0 1                      1.0 1.0 1.0 1                  
    1.0 1.0 1.0 1                      1.0 1.0 1.0 1which i put 0 or 1 in 
case.inM ???

Le mercredi 6 mai 2020 à 23:59:07 UTC+1, Laurence Marks 
 a écrit :  
 
 No, you do not have to change case.inM unless you want to fix certain atom 
positions (not recommended by me). Only to be done by experts please.
If you have an old case.inM from some related but different structure in the 
diretory, delete it -- a correct one will be generated for you when it is 
needed.
On Wed, May 6, 2020 at 5:19 PM djamel slamnia  wrote:

 thanks a lot for reply Mr Blaha
yes it will be creat it automaticaly but we have to change the file case.inM 
according to positions of atoms 


Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha 
 a écrit :  
 
 Yes, you need a case.inM file.

But don't worry, it will be created automatically for you when you run

run_lapw -min



Am 06.05.2020 um 21:52 schrieb djamel slamnia:
> *dear wien2k user's *
> *for minimisation positions:   i need  case.inM  for position below ???*
> 
> ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
> 
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
> 
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
> 
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
> 
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
> 
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
> 
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
> 
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
> 
> Position3 X= 0.0978 Y=0.3320 Z=0.2532
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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> 

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___

Re: [Wien] help

[djamel slamnia]

 yes that what i want to fix certain atom positions
for this positions  : ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
>
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
>
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
>
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
>
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
>
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
>
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
>
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
>
> Position3 X= 0.0978 Y=0.3320 Z=0.2532

accordng to position icase.inM :for  atom 1 :  1.0 1.0 1.0 1for  atom 2    1.0 
1.0 1.0 1for  atom 3    1.0 1.0 1.0 1                      1.0 1.0 1.0 1        
              1.0 1.0 1.0 1                      1.0 1.0 1.0 1                  
    1.0 1.0 1.0 1                      1.0 1.0 1.0 1which i put 0 or 1 in 
case.inM ???

Le mercredi 6 mai 2020 à 23:59:07 UTC+1, Laurence Marks 
 a écrit :  
 
 No, you do not have to change case.inM unless you want to fix certain atom 
positions (not recommended by me). Only to be done by experts please.
If you have an old case.inM from some related but different structure in the 
diretory, delete it -- a correct one will be generated for you when it is 
needed.
On Wed, May 6, 2020 at 5:19 PM djamel slamnia  wrote:

 thanks a lot for reply Mr Blaha
yes it will be creat it automaticaly but we have to change the file case.inM 
according to positions of atoms 


Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha 
 a écrit :  
 
 Yes, you need a case.inM file.

But don't worry, it will be created automatically for you when you run

run_lapw -min



Am 06.05.2020 um 21:52 schrieb djamel slamnia:
> *dear wien2k user's *
> *for minimisation positions:   i need  case.inM  for position below ???*
> 
> ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
> 
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
> 
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
> 
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
> 
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
> 
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
> 
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
> 
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
> 
> Position3 X= 0.0978 Y=0.3320 Z=0.2532
> 
> 
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Re: [Wien] help

[djamel slamnia]

 thanks a lot for reply Mr Blaha
yes it will be creat it automaticaly but we have to change the file case.inM 
according to positions of atoms 


Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha 
 a écrit :  
 
 Yes, you need a case.inM file.

But don't worry, it will be created automatically for you when you run

run_lapw -min



Am 06.05.2020 um 21:52 schrieb djamel slamnia:
> *dear wien2k user's *
> *for minimisation positions:   i need  case.inM  for position below ???*
> 
> ATOM 1 position1 :X= 0.8867 Y=0.6667 Z=0.7500
> position2 :X= 0. Y=0.2200 Z=0.4167
> position3 X= 0.77996667 Y=0.1133 Z=0.0833
> 
> ATOM2 position1X=0.2539 Y=0.2554 Z=0.6602
> Position2X= 0.7446 Y=0.9985 Z=0.32686667
> Position3 X= 0.0015 Y=0.7461 Z=0.9935
> 
> ATOM3position1 X=0.6667 Y=0.0774 Z=0.8386
> Position2X= 0.9226 Y=0.58926667 Z=0.50526667
> Position3 X= 0.4107 Y=0. Z=0.1719
> 
> ATOM4position1X=0. Y=0.3824 Z=0.9164
> Position2X= 0.6176 Y=0.9509 Z=0.58306667
> Position3 X= 0.04906667 Y=0.6667 Z=0.2497
> 
> ATOM5position1 X=0.3765 Y=0.1790 Z=0.8019
> Position2 X= 0.8210 Y=0.1975 Z=0.46856667
> Position3 X= 0.8025 Y=0.6235 Z=0.1352
> 
> ATOM6 position1X=0.8511 Y=0.1541 Z=0.6970
> Position2 X= 0.8459 Y=0.6970 Z=0.3637
> Position3 X= 0.3030 Y=0.1489 Z=0.0303
> 
> ATOM7position1X=0.0006 Y=0.4325 Z=0.9123
> Position2 x= 0.5675 Y=0.5681 Z=0.57896667
> Position3 X= 0.4319 Y=0.9994 Z=0.2456
> 
> ATOM8 position1 X=0.6680 Y=0.7658 Z=0.9199
> Position2 X= 0.2342 Y=0.9022 Z=0.58656667
> 
> Position3 X= 0.0978 Y=0.3320 Z=0.2532
> 
> 
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[Wien] help

[djamel slamnia]

dear wien2k user's for minimisation positions:   i need   case.inM  for 
position below ???

ATOM 1 position1 :X=0.8867 Y=0.6667 Z=0.7500
       position2:X= 0. Y=0.2200 Z=0.4167
   position3  X= 0.77996667 Y=0.1133 Z=0.0833

ATOM2  position1 X=0.2539 Y=0.2554 Z=0.6602
   Position2  X= 0.7446 Y=0.9985 Z=0.32686667
   Position3  X= 0.0015 Y=0.7461 Z=0.9935

ATOM3  position1  X=0.6667 Y=0.0774 Z=0.8386
   Position2  X= 0.9226 Y=0.58926667 Z=0.50526667
   Position3  X= 0.4107 Y=0. Z=0.1719

ATOM4  position1 X=0. Y=0.3824 Z=0.9164
   Position2  X= 0.6176 Y=0.9509 Z=0.58306667
   Position3  X= 0.04906667 Y=0.6667 Z=0.2497

ATOM5  position1  X=0.3765 Y=0.1790 Z=0.8019
   Position2  X= 0.8210 Y=0.1975 Z=0.46856667
   Position3  X= 0.8025 Y=0.6235 Z=0.1352

ATOM6  position1 X=0.8511 Y=0.1541 Z=0.6970
   Position2  X= 0.8459 Y=0.6970 Z=0.3637
   Position3  X= 0.3030 Y=0.1489 Z=0.0303

ATOM7  position1 X=0.0006 Y=0.4325 Z=0.9123
   Position2  x= 0.5675 Y=0.5681 Z=0.57896667
   Position3  X= 0.4319 Y=0.9994 Z=0.2456

ATOM8  position1  X=0.6680 Y=0.7658 Z=0.9199
   Position2  X= 0.2342 Y=0.9022 Z=0.58656667

   Position3  X= 0.0978 Y=0.3320 Z=0.2532

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Re: [Wien] AFM type II

[djamel slamnia]

 when i study a compound contains this elemenets Cu  Mn   Cr  Zr S Se
between them witch one to put it spin up or down and non-magnetic ???
Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo  
a écrit :  
 
  As previously mentioned [1], a short literature survey showed that AFM type 
II and III are terms used for fcc and bcc lattices.  Since spacegroup 156 is 
not one of those, it might be inappropriate to use those terms for spacegroup 
156 having a primitive lattice [2] of the hexagonal crystal family.  If you do 
a more extensive literature survey yourself and find a paper (article, book, 
etc.) that defines the AFM magnetic orders for spacegroup 156, then reference 
and use it for what the AFM order is.  If there is not any notations and terms 
for AFM magnetic orders for spacegroup 156, you might have to make your own 
figure or write in your own words what the definition is should any AFM 
magnetic orders exist for it.
 
Keep in mind that as mentioned before in the mailing list archive, the initial 
configuration can be set in case.inst with "instgen_lapw -ask" [3]. 
 
 
Though, you need to check the final magnetic order that comes out of the scf 
[4], because the configuration set in case.inst with instgen_lapw is just the 
initial one that could change [5,6].
 
 It is also possible to try to force a magnetic order using dmatup/dn matrices 
but the final magnetic order is still what comes out of the scf and could be 
different [6-11].
 
 
Therefore, it likely not beneficial to name the AFM order before starting a 
calculation such that you would likely want to identify the name of the 
magnetic order after having finished the converged calculation.
 
 [1]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19515.html
 [2] https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems
 [3]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10044.html 
 [4]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17516.html
 [5]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
 [6]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
 [7]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14259.html
 [8]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
 [9]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13124.html
 [10]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16281.html
 [11]https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16286.html
 
  On 1/26/2020 1:01 PM, djamel slamnia wrote:
  
 
 thanks again sir  
  i need to know what is the AFM orders for P3m1 (156) ??? type II or III
thanks in advance  
 
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Re: [Wien] AFM type II

[djamel slamnia]

 thanks again sir 
i need to know what is the AFM orders for P3m1 (156) ??? type II or III 

thanks in advance
Le dimanche 26 janvier 2020 à 20:51:41 UTC+1, Gavin Abo 
 a écrit :  
 
  
 
   the definition for the compound   a=b = 3.74 A   alpha = beta = 90 gamma = 
120   for AFM type I : i creat  superstructure  x super cell target lattice H  
:  x =1,   y = 1 ,  Z =2  then x sgroup, program define automatically the space 
group the same of my original space group 156 without warrning 
   
 
As you have described above (for Z=2), your attempt at creating a supercell has 
failed as "x sgroup" collapsed the supercell structure back to the 
non-supercell structure.
 
As mentioned on the FAQ page for supercell construction, you need to displace 
an atom, change an atom, or use a special label:
 
 
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
 
In order to keep the supercell without "x sgroup" reducing it back to the 
original structure, refer to previous posts in the mailing list archive about 
breaking the symmetry.  A few of the many posts about that as examples are at 
the three links below:
 
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18380.html
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01866.html
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15517.html 

 
 
  but when try to do it for type II : x super cell  P :  x =1,   y = 1 ,  Z =1 
x sgroup could not define the space group 
   
 
In section "3.12 Setting up a new case" on page 29 in the WIEN2k 19.1 
usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], there is 
the statement:
 
 "Alternatively with the new StructGen you can specify the spacegroup and only 
the inequivalent positions. The equivalent ones will be generated 
automatically."
 
 
This means spacegroups in WIEN2k are defined according to the inequivalent 
positions and not by the equivalent positions. 
 
 
For the case above (Z=1), it is likely that "x supercell" found some equivalent 
positions in the original structure and automatically added special labels to 
them changing them into inequivalent positions. Thus, a supercell structure was 
successfully created.  If you want the supercell structure to reduce back to 
the original structure, you would likely just need to remove all or some of the 
special labels in StructGen before running "x sgroup".
 
 
For understanding the inequivalent and equivalent positions with WIEN2k 
spacegroups, the example in the post at the following link might helpful:
 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-January/018171.html

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Re: [Wien] AFM type II

[djamel slamnia]

 thanks you sir 
 the definition for the compound   a=b = 3.74 A   alpha = beta = 90 gamma = 120 
 for AFM type I : i creat  superstructure  x super cell target lattice H  :  x 
=1,   y = 1 ,  Z =2  then x sgroup, program define automatecly the space group 
the same of my original space group 156 without warrning 
but when try to do it for type II : x super cell  P :  x =1,   y = 1 ,  Z =1 x 
sgroup could not define the space group 
i dont know why ??? 
Le dimanche 26 janvier 2020 à 07:33:30 UTC+1, Gavin Abo 
 a écrit :  
 
  
Space group 156 is part of the hexagonal crystal family [1].
 
It seems that AFM type I, II, and/or III typically are only defined for body 
centered cubic (bcc) and face centered cubic (fcc) lattices. That is based on 
books such as "Magnetism and Magnetic Materials" by J. M. D. Coey (Figure 6.9 
and 6.10) [2] and Quantum Theory of Magnetism by R. M. White (Fig. 4.2) [3] 
defining AFM type I, II, and/or III for bcc and fcc lattices.  The bcc and fcc 
lattices are listed under the 14 Bravais Lattices in the table at [4].
 
 
The article titled "Ferromagnetic and antiferromagnetic spin fluctuations and 
superconductivity in the hcp-phase of Fe" [5] defines AFM type II as having 
opposite polarization on each layer perpendicular to the x-axis.
 
The article titled "Electronic origins of the magnetic phase transitions in 
zinc-blende Mn chalcogenides" [6] defines AFM type II as a super-lattice of 
period p = 1 and layer orientation G = (111).
 
 
Since there seems to be varying definitions for the AFM types, it is unknown 
what your AFM type II and III are as you did not provide the definition for it 
using words or images like in those books and articles.
 
 [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
 [2] https://doi.org/10.1017/CBO9780511845000
 [3] https://www.springer.com/gp/book/9783540651161
 [4] https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems
 [5] https://arxiv.org/abs/cond-mat/0112382v1
 [6] https://doi.org/10.1103/PhysRevB.48.6111 
  On 1/25/2020 4:41 AM, djamel slamnia wrote:
  
 
 dear wien2k user's  
  I got big problem to creat a structure for AFM type II  or type III 
  Compound :       H   LATTICE,NONEQUIV.ATOMS:  5 156_P3m1  4 atoms ??
  
  
  any solution ??? 
  
  
  thanks in advance 
   
 
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[Wien] AFM type II

[djamel slamnia]

dear wien2k user's 
I got big problem to creat a structure for AFM type II  or type III
Compound :       H   LATTICE,NONEQUIV.ATOMS:  5 156_P3m1  4 atoms ??


any solution ???


thanks in advance 

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Re: [Wien] Decomposition of Density of States

[djamel slamnia]

 sir   P.Blaha , wien2k user's 
for AFM calculation  i creat a super cell  containing 20 atoms : 4 atom : Cu  , 
4 atom  : Mn ,  4 atom  : Zr , 8 atom  : Se  
i need to know configurations spins  up and down of each atom for AFM type I ?? 
 AFM type II ??  and AFM type II ??
Le jeudi 23 janvier 2020 à 11:24:08 UTC+1, Peter Blaha 
 a écrit :  
 
 You are absolutely right, WIEN2k uses the coordinate system given by the 
local rotation matrix.

If you read their PRL paper, you will find that they rotated the 
coordinate system in such a way, that it fits approximately to the 
distorted octahedra of O atoms around Cr. This is VERY different from 
the coordinate system used in WIEN2k, which applies STRICT symmetry (and 
not approximate one).

 From their Fig.1 one can also see that their d-xz should look very 
similar as a d-z2 orbital (plus some other admixtures), which agrees 
with your observations.

However, you can use the  qtl  program (instead of lapw2 -qtl) and 
there is an input option which allows you to rotate the coordinate 
system in any direction you like. The resulting QTLs (and PDOS) is then 
in your chosen coordinate system.

PS: If you choose your coordinate system properly, the 3 t2g and 2 eg 
orbitals should be  nicly separated.
In addition using x lapw2 -all emin emax    you can create a density 
from an energy range where one particular orbital dominates and plot the 
resulting electron density to verify that the orbital really looks like 
your expectations.


On 1/21/20 2:30 PM, Guoping Zhang wrote:
> PRL Vol. 80,
> 4305 (1998)
I have a short question on the density of states decomposition for
CrO2 with spin polarized calculation. It has rutile TiO2 structure,
but with a small distortion along the apex oxygen atom.

According to the UG, "The m-decomposed DOS (e.g. pz , py , px ) is
given with respect to the local coordinate system", but when I plot
DOS of DZ2 for Cr (atom 1) and compare it with Fig. 4 of PRL Vol. 80,
4305 (1998), Dz2 looks more like their Dxy. Then I check the rotation
matrix of Cr atom (which is the same as in the Appendix of UG) to see
whether the decomposition is for the rotated atom, but the rotation is
45 degree rotation with respect to the $c$ axis, so there is no way
Dz2 could become Dxy.

Therefore, I wonder whether WIEN2k uses a different local coordinate
from the above literature where the z axis is from the Cr at the body
center to the apex oxygen.

I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use.

-- 

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--
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
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Re: [Wien] mBJ with DFT-D3

[djamel slamnia]

 
can we use dftd3 just for optimisation ???Le vendredi 3 janvier 2020 à 
08:52:11 UTC+1, Tran, Fabien  a écrit :  
 
 #yiv0710215781 #yiv0710215781 -- p 
{margin-top:0px;margin-bottom:0px;}#yiv0710215781 
The same way as with GGA (but with -dftd3 of course):

run_lapw -min -dftd3 ...

By "internal paramaters" I meant position of atoms in the unit cell.

 
From: Wien  on behalf of djamel 
slamnia 
Sent: Wednesday, January 1, 2020 10:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] mBJ with DFT-D3 how to do optimize internal parameters, 
with DFT-D3 ??
thanks in advanceLe mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien 
 a écrit :

#yiv0710215781 #yiv0710215781 -- -- p 
{margin-top:0px;margin-bottom:0px;}#yiv0710215781 
In principle yes, provided you use a proper functional for the 
exchange-correlation energy (e.g., PBE). But, I don't think that it is 
necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only 
for electronic structure, while DFT-D3 is only for geometry. Instead, do first 
the geometry optimization with DFT-D3 (combined with a standard GGA), and then 
use mBJ for band structure.

Furthermore, if you need to optimize internal parameters, then for sure it will 
not work if mBJ is used (the forces on the nuclei will be wrong).

 

FT

 
From: Wien  on behalf of Wien2k User 

Sent: Tuesday, December 31, 2019 3:15 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] mBJ with DFT-D3 dear wien2k users;
can we combine mBJ with DFT-D3 ?
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Re: [Wien] mBJ with DFT-D3

[djamel slamnia]

how to do optimize internal parameters, with DFT-D3 ??
thanks in advance   Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien 
 a écrit :  
 
 #yiv4644873207 #yiv4644873207 -- p 
{margin-top:0px;margin-bottom:0px;}#yiv4644873207 
In principle yes, provided you use a proper functional for the 
exchange-correlation energy (e.g., PBE). But, I don't think that it is 
necessary (and a good idea) to use mBJ and DFT-D3 simultaneously. mBJ is only 
for electronic structure, while DFT-D3 is only for geometry. Instead, do first 
the geometry optimization with DFT-D3 (combined with a standard GGA), and then 
use mBJ for band structure.

Furthermore, if you need to optimize internal parameters, then for sure it will 
not work if mBJ is used (the forces on the nuclei will be wrong).

 

FT

 
From: Wien  on behalf of Wien2k User 

Sent: Tuesday, December 31, 2019 3:15 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] mBJ with DFT-D3 dear wien2k users;
can we combine mBJ with DFT-D3 ?
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Re: [Wien] How to make our package referenced in the articles?

[djamel slamnia]

 dear wien2k users 
i tryed to do onsit exact exchan i get this error 

uplapw1_error 282uplapwdm_error 240

INILPW -cant open unit 18INILPW     filename : case.vspupINILPW      status : 
old      form: formated
lapw1   -   INILPW aborded unsuccessfully

how can i get solution of this problem ???

Le dimanche 24 novembre 2019 à 01:24:53 UTC+1, Gavin Abo 
 a écrit :  
 
  
To cite that, they should follow the style guide for the journal they are 
submitting to.
 
Take the "Computer Physics Communications" journal for example, you should be 
able to go to
 
 
https://www.elsevier.com/journals/computer-physics-communications/0010-4655/guide-for-authors
 
 
Then, on the webpage there should be a "References" link you can click on that 
describes how the author should handle reference citations.
 
Another example is for IEEE journals, there should be an IEEE Reference Guide 
pdf of version 11.12.2018 that you can download from the website at:
 
 
https://journals.ieeeauthorcenter.ieee.org/your-role-in-article-production/ieee-editorial-style-manual/
 
 
The section "P. Websites" should describe how to site a website (or url [ 
https://en.wikipedia.org/wiki/URL ]).
 
If you want to cite using a possibly more professional url (or doi [ 
https://en.wikipedia.org/wiki/Digital_object_identifier ]), then I would 
suggest that you look into using a data repository like IEEE DataPort and 
Zenodo mentioned on the two websites:
 
https://journals.ieeeauthorcenter.ieee.org/create-your-ieee-journal-article/authoring-tools-and-templates/about-sharing-your-data-and-code/
https://help.github.com/en/github/creating-cloning-and-archiving-repositories/referencing-and-citing-content
 
  On 11/23/2019 12:20 PM, Abderrahmane Reggad wrote:
  
 
 Hello wien2k users 
  I and my colleague Dr Benabdellah have created a new package for making 
convergence tests automatic with the wien2k code. Many researchers use our 
package and ask to reference our package in their articles. 
  To check our package click on the following link on my blog: 
  
https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html
 
  Best regards
  
 -- 
Dr. Abderrahmane Reggad
 Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun 
University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria


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Re: [Wien] Problem in Bandstructure plot

[djamel slamnia]

 dear wien2k users 
i tryed to do onsit exact exchan i get this error 

uplapw1_error 282uplapwdm_error 240

INILPW -cant open unit 18INILPW     filename : case.vspupINILPW      status : 
old      form: formated
lapw1   -   INILPW aborded unsuccessfully

how can i get solution of this problem ???

Le dimanche 24 novembre 2019 à 12:50:54 UTC+1, Tran, Fabien 
 a écrit :  
 
 #yiv0161139749 #yiv0161139749 -- p 
{margin-top:0px;margin-bottom:0px;}#yiv0161139749 
You forgot -hf option with spaghetti:

x spaghetti -p -hf

Also, make sure that it is the last value of :FER in case.scf that you use in 
case.insp.

 
From: Wien  on behalf of Peeyush kumar 
kamlesh 
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir,I used 
following commands:1. init_lapw -p2. run_lapw -p3. init_hf_lapw -p4. run_lapw 
-p -hf5. Then create case.klist_band as usual6. run_bandplothf_lapw -p -qtl7. 
edit case.insp8. x spaghetti -p9. plot bandstrucureSo, Is there any need to run 
lapw2 and spaghetti again?
Thanks and regards

Peeyush Kumar Kamlesh

On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh 
 wrote:

Dear Users,Greetings!
Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) 
just above the valance band. But when i am plotting it for my compound then 
fermi level is crossing the valance band. Can you please explain the problem 
and suggest a solution?
RegardsPeeyush Kumar Kamlesh

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Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 thanks for every things i would like to use PBE0 on-site hybrid can you 
explain it to me please step by step and i will be gratful 

Le vendredi 22 novembre 2019 à 14:50:45 UTC+1, Xavier Rocquefelte 
 a écrit :  
 
  
I am working on similar compounds but not with Mn. 
 
 
I would recommend to use PBE+U or PBE0 on-site hybrid. 
 
 
In the first case (PBE+U) you must define an appropriate value for Ueff of 
Mn-3d states. 
 
 
In the second case, use alpha = 0.25 for only M-3d states. 
 
 
It should be a not to bad approximation. However, it can be tricky because of 
the metallic nature of the system. 
 
 
Thus, the best would be to have experimental data to compare. 
 
 
Regards
 
 Xavier
 

 
 Le 22/11/2019 à 11:52, djamel slamnia a écrit :
  
 
 the chemical composition are Cu2MnZrSe4    Cu2MnZrS4   
   
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 the chemical composition are Cu2MnZrSe4    Cu2MnZrS4  
Le vendredi 22 novembre 2019 à 09:33:40 UTC+1, Xavier Rocquefelte 
 a écrit :  
 
  
OK so you have transition metal elements surrounded by ligands (S, Se) ...
 
For copper, it depends if its oxidation state is +2 or +1, leading to 10 and 9 
electrons in the Cu-3d states, respectively. 
 
 
For Manganese you have to use DFT+U or DFT+onsite hybrid functional or full 
hybrid if not metallic. 
 
 
For zirconium, you should have no difficulties. 
 
 
I cannot say more  without the chemical composition ... 
 
 Le 22/11/2019 à 09:13, djamel slamnia a écrit :
  
 
 thanks Mr for replay  
  my compounds one of them is metalic and the second is half metalic. both 
compounds containing d-Orbitals of transition metal (Cu ,Mn , Zr , S , Se) i 
thought that -hf module can be the best methode  
  What do you suggest  ??    thanks in advance  
  Le vendredi 22 novembre 2019 à 08:00:02 UTC+1, Peter Blaha 
 a écrit :  
  
   Please: Do all the examples from our wien2k-workshop (from 
 www.wien2k.at) first !  Learn how to run WIEN2k properly on small examples.
 
 I guess you do all wrong. A wrong command (even one soingle letter) can 
 spoil the calculations.
 
 a) If your compound is metallic, it is very doubtful that a hybrid 
 calculation is good. Hybrid-DFT is not good for metals.
 
 b) runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI
 
 This command has several errors. What should that be:
 -ec -f 1 0.0001    
 And I doubt that a non-parallel (without -p) calculation runs 
 meaningfully for 200 cycles with -hf. This would run VERY long, unless 
 your k-mesh is very small.
 
 c) You said you did geometry optimization "successfully" ! ?
 
 did you use    runsp -min -fc 1 ...    for this purpose ???
 
 Did you check that the forces were small at the end in your case.scf 
 file ???
 
 
 Am 21.11.2019 um 20:51 schrieb djamel slamnia:
 > I am very grateful to communicate with you
 > 
 > my compound is quaternary all atoms are d-Orbitals of  transition metal
 > 
 > i did the geometry optimisation successfuly
 > Now i'm trying to do minimisation of position with hf
 > after i intialisation init_hf_lapw  i filled nband i did this  ( 
 > runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)
 > but with more then 200 iterations never get convegence ???
 > 
 > Le jeudi 21 novembre 2019 à 18:27:12 UTC+1, Xavier Rocquefelte 
 >  a écrit :
 > 
 > 
 > If you want our help we need to have details about your system.
 > 
 > Then we can advice you concerning the best strategy.
 > 
 > Best Regards
 > 
 > Xavier
 > 
 > Le 21/11/2019 à 18:02, djamel slamnia a écrit :
 > thanks a lot Mr XAVIER for
 >   i'm traying hard to do option 2.a minimisation position with hybrid  
 > functionel but the process did not converged after more than 200 
 > iteration ??
 > can you Suggests me solutio
 > Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte 
 >  
 > <mailto:xavier.rocquefe...@univ-rennes1.fr> a écrit :
 > 
 > 
 > Hummm ... Here are many options ... choose the one you like ;)
 > 
 > 1/ You consider the importance to have hybrid functional to properly 
 > describe the atomic structure. If not, optimize using regular DFT and 
 > then estimate the property of interest with hybrid functional using to 
 > optimized structure in regular DFT.
 > 
 > 2/ You really want to optimize the geometry in hybrid because your 
 > system requires such a level of accuracy:
 > 
 > 2.a. you implement the optimization using hybrid functional in WIEN2k 
 > and all the community will be happy of such a contribution
 > 
 > 2.b. you use a plane-wave code (the one you like) and you optimize in 
 > hybrid. Then you use this optimized structure in WIEN2k to simulate a 
 > specific property or to do an accurate analysis.
 > 
 > Regards,
 > 
 > Xavier
 > 
 > Le 21/11/2019 à 16:41, djamel slamnia a écrit :
 > so what  i have to do now ??? thanks in advance
 > 
 > Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien 
 >  <mailto:fabien.t...@tuwien.ac.at> a écrit :
 > 
 > 
 > If you are trying to do an optimization of atom positions, then you can 
 > not do it with hybrid functional (-hf option) because the forces are not 
 > implemented for hybrid functionals.
 > 
 > 
 > 
 > *From:* Wien  
 > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel 
 > slamnia  <mailto:djamel4...@yahoo.fr>
 > *Sent:* Wednesday, November 20, 2019 2:41 PM
 > *To:* A Mailing list for WIEN2k users
 > *Subject:* Re: [Wien] Beween non spin polarized and spin polarized 
 > calculations
 > i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i 
 > cant get convergence
 >

Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 thanks Mr for replay 
my compounds one of them is metalic and the second is half metalic. both 
compounds containing d-Orbitals of transition metal (Cu ,Mn , Zr , S , Se)i 
thought that -hf module can be the best methode 
What do you suggest  ??   thanks in advance 
Le vendredi 22 novembre 2019 à 08:00:02 UTC+1, Peter Blaha 
 a écrit :  
 
 Please: Do all the examples from our wien2k-workshop (from 
www.wien2k.at) first !  Learn how to run WIEN2k properly on small examples.

I guess you do all wrong. A wrong command (even one soingle letter) can 
spoil the calculations.

a) If your compound is metallic, it is very doubtful that a hybrid 
calculation is good. Hybrid-DFT is not good for metals.

b) runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI

This command has several errors. What should that be:
-ec -f 1 0.0001    
And I doubt that a non-parallel (without -p) calculation runs 
meaningfully for 200 cycles with -hf. This would run VERY long, unless 
your k-mesh is very small.

c) You said you did geometry optimization "successfully" ! ?

did you use    runsp -min -fc 1 ...    for this purpose ???

Did you check that the forces were small at the end in your case.scf 
file ???


Am 21.11.2019 um 20:51 schrieb djamel slamnia:
> I am very grateful to communicate with you
> 
> my compound is quaternary all atoms are d-Orbitals of  transition metal
> 
> i did the geometry optimisation successfuly
> Now i'm trying to do minimisation of position with hf
> after i intialisation init_hf_lapw  i filled nband i did this  ( 
> runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)
> but with more then 200 iterations never get convegence ???
> 
> Le jeudi 21 novembre 2019 à 18:27:12 UTC+1, Xavier Rocquefelte 
>  a écrit :
> 
> 
> If you want our help we need to have details about your system.
> 
> Then we can advice you concerning the best strategy.
> 
> Best Regards
> 
> Xavier
> 
> Le 21/11/2019 à 18:02, djamel slamnia a écrit :
> thanks a lot Mr XAVIER for
>   i'm traying hard to do option 2.a minimisation position with hybrid  
> functionel but the process did not converged after more than 200 
> iteration ??
> can you Suggests me solutio
> Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte 
>  
> <mailto:xavier.rocquefe...@univ-rennes1.fr> a écrit :
> 
> 
> Hummm ... Here are many options ... choose the one you like ;)
> 
> 1/ You consider the importance to have hybrid functional to properly 
> describe the atomic structure. If not, optimize using regular DFT and 
> then estimate the property of interest with hybrid functional using to 
> optimized structure in regular DFT.
> 
> 2/ You really want to optimize the geometry in hybrid because your 
> system requires such a level of accuracy:
> 
> 2.a. you implement the optimization using hybrid functional in WIEN2k 
> and all the community will be happy of such a contribution
> 
> 2.b. you use a plane-wave code (the one you like) and you optimize in 
> hybrid. Then you use this optimized structure in WIEN2k to simulate a 
> specific property or to do an accurate analysis.
> 
> Regards,
> 
> Xavier
> 
> Le 21/11/2019 à 16:41, djamel slamnia a écrit :
> so what  i have to do now ??? thanks in advance
> 
> Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien 
>  <mailto:fabien.t...@tuwien.ac.at> a écrit :
> 
> 
> If you are trying to do an optimization of atom positions, then you can 
> not do it with hybrid functional (-hf option) because the forces are not 
> implemented for hybrid functionals.
> 
> 
> 
> *From:* Wien  
> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel 
> slamnia  <mailto:djamel4...@yahoo.fr>
> *Sent:* Wednesday, November 20, 2019 2:41 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Beween non spin polarized and spin polarized 
> calculations
> i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i 
> cant get convergence
> what is the solution in your opinion ??   thank in advance
> 
> Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad 
>  <mailto:abde.reg...@gmail.com> a écrit :
> 
> 
> Thanks xavier for the interesting article and useful information
> 
> My new question is : what's the relationship between the unpaired 
> electrons and the orbital contribution. I think that the unpaired 
> electrons are always related to the spin contribution.
> 
> Best regards
> 
> -- 
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
> Algeria
> Tel: +213(

Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 thanks a lot Mr XAVIER for i'm traying hard to do option 2.a minimisation 
position with hybrid  functionel but the process did not converged after more 
than 200 iteration ??  can you Suggests me solutioLe jeudi 21 novembre 2019 
à 16:51:45 UTC+1, Xavier Rocquefelte  a 
écrit :  
 
  
Hummm ... Here are many options ... choose the one you like ;)
 
1/ You consider the importance to have hybrid functional to properly describe 
the atomic structure. If not, optimize using regular DFT and then estimate the 
property of interest with hybrid functional using to optimized structure in 
regular DFT. 
 
 
2/ You really want to optimize the geometry in hybrid because your system 
requires such a level of accuracy: 
 
 
2.a. you implement the optimization using hybrid functional in WIEN2k and all 
the community will be happy of such a contribution
 
2.b. you use a plane-wave code (the one you like) and you optimize in hybrid. 
Then you use this optimized structure in WIEN2k to simulate a specific property 
or to do an accurate analysis. 
 
 
Regards,
 
Xavier
 
 Le 21/11/2019 à 16:41, djamel slamnia a écrit :
  
 
 so what  i have to do  now ???  thanks in advance 
  Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien 
 a écrit :  
  
#yiv8322007227 --P{margin-top:0;margin-bottom:0;}#yiv8322007227   
If you are trying to do an optimization of atom positions, then you can not do 
it with hybrid functional (-hf option) because the forces are not implemented 
for hybrid functionals.
 
 

 
From: Wien  on behalf of djamel 
slamnia 
 Sent: Wednesday, November 20, 2019 2:41 PM
 To: A Mailing list for WIEN2k users
 Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations  
i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant 
get convergence  what is the solution in your opinion ??   thank in advance  
 Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad 
 a écrit :  
  
  Thanks xavier for the interesting article and useful information  
   My new question is : what's the relationship between the unpaired electrons 
and the orbital contribution. I think that the unpaired electrons are always 
related  to the spin contribution.  
   Best regards
  
 -- 
Dr. Abderrahmane Reggad
 Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun 
University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 so what  i have to do  now ???  thanks in advance
Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien 
 a écrit :  
 
 #yiv2129707634 #yiv2129707634 --P{margin-top:0;margin-bottom:0;}#yiv2129707634 
If you are trying to do an optimization of atom positions, then you can not do 
it with hybrid functional (-hf option) because the forces are not implemented 
for hybrid functionals.




From: Wien  on behalf of djamel 
slamnia 
Sent: Wednesday, November 20, 2019 2:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations 
i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant get 
convergence what is the solution in your opinion ??   thank in advance 
Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad 
 a écrit :

Thanks xavier for the interesting article and useful information
My new question is : what's the relationship between the unpaired electrons and 
the orbital contribution. I think that the unpaired electrons are always 
related to the spin contribution.
Best regards

-- 
Dr. Abderrahmane Reggad
Engineering Physics LaboratoryFaculty of Material Sciences, Ibn Khaldoun 
University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 - Algeria
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant get 
convergence what is the solution in your opinion ??   thank in advance 
Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad 
 a écrit :  
 
 Thanks xavier for the interesting article and useful information
My new question is : what's the relationship between the unpaired electrons and 
the orbital contribution. I think that the unpaired electrons are always 
related to the spin contribution.
Best regards

-- 
Dr. Abderrahmane Reggad
Engineering Physics LaboratoryFaculty of Material Sciences, Ibn Khaldoun 
University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 - Algeria
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