Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Thanks again Dr Fecher for your answers

- it can never stop precisely at the number you give

That's what happened in my case but according to the statement of Prof Blaha

we can't refer to the web screen printing and we have to check the
case.daytime during every cycle

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] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Thank you Prof Blaha for your answer


1- "From the file on the web, you cannot determine the final convergence"

 I haven't been knowing that before and thanks before for this
information and I realize

that's the source of confusion.

2- "The numbers you quote are for the last but one iteration, the
convergence test AFTER the last iteration is not printed."

I have presented the last iteration of each cycle representing defined structure

"- "This is printed only in the case.dayfile "

Unfortunately it's the last cycle that's printed in this file

I will repeat the calculation and check the convergence during every cycle


PS: I would be more concerned where the unmatched"   comes ??

I have already presented this before and I didn't received a full  answer

This problem appears always when I use the command line " runsp_c_lapw
" but it doesn't influence the calculation

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] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
I think you got that completely wrong
the criterion means that the scf cycle stops when the values are better than 
those given in ec and /or cc
it can never stop precisely at the number you give

However, you never told which values you gave and which ones were reached, so 
what ?

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: Donnerstag, 22. Dezember 2016 21:08
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

When you choose a convergence criterion for energy equal to 0.1 , do you 
think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 
0.59 and another time stops when dE= 0.23 and so on.

I didn't see such a situation in the previous versions

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] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
I was just in a hurry, to be more precise,
why did you delete those lines ?
How did they influence the convergence ?
what other lines did you change in the script ?

To just delete those lines does not make sense

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 Fecher, 
Gerhard [fec...@uni-mainz.de]
Gesendet: Donnerstag, 22. Dezember 2016 20:36
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem within the method GGA+U

why ? how ? for what ?

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: Donnerstag, 22. Dezember 2016 19:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

I have deleted the following option of charge extrapolation because with it the 
convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z NiS-afmI-optV_U0-ec1.clmup) 
then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

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] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Hello again

When you choose a convergence criterion for energy equal to 0.1 , do
you think it's normal that the scf cycle stops arbitrarily ; onetime stops
when dE= 0.59 and another time stops when dE= 0.23 and so on.

I didn't see such a situation in the previous versions

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] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
why ? how ? for what ?

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: Donnerstag, 22. Dezember 2016 19:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Convergence problem within the method GGA+U

Hello again

I have deleted the following option of charge extrapolation because with it the 
convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z NiS-afmI-optV_U0-ec1.clmup) 
then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

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] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
what is your problem ?
your file tells that all cases are converged within about 10 cycles and in non 
of the cases the number of scf cycles was exhausted.

where are those seven numbers coming from, I do not remember that Wien2k has 
such an output
and a last time, without knowing your input no one knows what you did

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: Donnerstag, 22. Dezember 2016 16:56
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Convergence problem within the method GGA+U

Dear wien2k users

To determine to magnetic ground state among three states , I have made three 
calculations for each state .

The problem encontred is to get the convergence  for all the case even with the 
increade of k points number and the energy convergence criteria.

I have joined the SCF cycle for ec=1 in the following link

https://docs.google.com/document/d/1LGQvsWUOcW-oYnBt1QzEZcKPNfdT1mecVPn5XNhrMjc/edit?usp=sharing

Here is a summary of result:

-6> 0.59
-3> 0.23
0 > 0.18
3 > 0.15
6 > 0.20
9 > 0.15


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] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Hello again

I have deleted the following option of charge extrapolation because with it
the convergence was worst

clmextrapol_lapw
 if (-e NiS-afmI-optV_U0-ec1.clmup &&  ! -z
NiS-afmI-optV_U0-ec1.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

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
___
Wien mailing list
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SEARCH the MAILING-LIST at:  
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