Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
Dear Gavin abin
The constant value is not from beginning ,i get the constant value after
120 cycles.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote:

> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can handle the 4f electrons, but still very often the gap is too
> small (because it is then determined by the "other electrons" in 4f
> compounds), or one would need an unphysically large value of U.
>
> A combination of mBJ+U with a rather moderate U value looks quite good in
> many cases 
>
> Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:
>
>> May be it is off-topic, but what is the physics behind mBJ+U ?
>> or is that just a question on why a feature of Wien2k does not work as
>> expected ?
>>
>> 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-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [
>> l-ma...@northwestern.edu]
>> Gesendet: Dienstag, 8. März 2016 18:20
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Regarding mBJ plus U
>>
>> Repeating myself, please run the command I sent. All anyone can do with
>> the information you have provided to date is guess, probably wrong.
>>
>> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>> Dear Laurence Marks<
>> https://plus.google.com/u/0/115978139881852385108?prsrc=4>
>> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
>> compound. We got the convergence. Then we produce the vacancies in the
>> parent compound, for that when we run the mBJ+U we get this problem i.e.
>> the energy is not converged.
>> So this is the only worry that why our calculations is not converging.
>> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
>> i.e. we didnt got the convergence.
>>
>>
>> Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
>> and by grep :ENE *.scf we get 0.5014 0.5014
>> .20 times
>>
>> with best regard
>> Azam
>>
>>
>>
>>
>> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks <l-ma...@northwestern.edu
>> <mailto:l-ma...@northwestern.edu>> wrote:
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>>
>> On 8 Mar 2016 14:36, "Gavin Abo" <gs...@crimson.ua.edu> gs...@crimson.ua.edu>> wrote:
>> How many cycles did the calculation run for and what did you set for the
>> maximum number of iterations (i.e., the number that you set for the -i
>> option)?
>>
>> If you did not use the -i option, just
>>
>> run_lapw or runsp_lapw
>>
>> The program will run up to 40 cycles by default.
>>
>> It is common for a mBJ calculation to not be able to reach converge
>> within 40 cycles [1-3], which is why it suggests during the running of
>> init_mbj that you increase the maximum nu

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread Laurence Marks
Short of logging in to your computer myself I cannot do anything. You
probably pasted it in wrong, you need to investigate what you did wrong.

On Wed, Mar 9, 2016 at 7:53 AM, sikander Azam 
wrote:

> Dear laurence Marks
> I am extremely sorry, this commands doesn't work with me. Please could you
> make it easy for me.
> Regards
> Sikander
> On 8 Mar 2016 15:36, "Laurence Marks"  wrote:
>
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com> wrote:
>>
>>> Dear Gavin abin
>>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>>> commands
>>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>>> Regards
>>> Sikander
>>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>>
 How many cycles did the calculation run for and what did you set for
 the maximum number of iterations (i.e., the number that you set for the -i
 option)?

 If you did not use the -i option, just

 run_lapw or runsp_lapw

 The program will run up to 40 cycles by default.

 It is common for a mBJ calculation to not be able to reach converge
 within 40 cycles [1-3], which is why it suggests during the running of
 init_mbj that you increase the maximum number of interactions.  The example
 the init_mbj script gives is to set -i to 80:

 run_lapw -i 80 (or runsp_lapw -i 80)

 [1]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
 [2]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
 [3]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

 On 3/8/2016 3:51 AM, sikander Azam wrote:

>
> Dear all
> I am doing calculations using mBJ plus U, but when the calculations
> complete, I get that energy is not converged. But when I check the SCF 
> file
> I get a constant value of 0.52341000 for energy convergence and 
> 0.34568
> values for charge convergence.
> So I don't understand on the logic. please help me that what should I
> do. Should I continue with these calculations and find the properties or
> some one will give me some suggestions.
> Thanks in advance.
> Regards
> Azam
>
> ___
 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

>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
>> ___
>> 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
>>
>>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
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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] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
Dear P . Blaha
Sir, I don't have f state, I applied on Ti , in which I have d-state.
Regards
Sikander
On 9 Mar 2016 06:28, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote:

> mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it
> is too weak to handle the atomic-like 4f electrons properly.
>
> xxx+U can handle the 4f electrons, but still very often the gap is too
> small (because it is then determined by the "other electrons" in 4f
> compounds), or one would need an unphysically large value of U.
>
> A combination of mBJ+U with a rather moderate U value looks quite good in
> many cases 
>
> Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:
>
>> May be it is off-topic, but what is the physics behind mBJ+U ?
>> or is that just a question on why a feature of Wien2k does not work as
>> expected ?
>>
>> 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-boun...@zeus.theochem.tuwien.ac.at [
>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [
>> l-ma...@northwestern.edu]
>> Gesendet: Dienstag, 8. März 2016 18:20
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Regarding mBJ plus U
>>
>> Repeating myself, please run the command I sent. All anyone can do with
>> the information you have provided to date is guess, probably wrong.
>>
>> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>> Dear Laurence Marks<
>> https://plus.google.com/u/0/115978139881852385108?prsrc=4>
>> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
>> compound. We got the convergence. Then we produce the vacancies in the
>> parent compound, for that when we run the mBJ+U we get this problem i.e.
>> the energy is not converged.
>> So this is the only worry that why our calculations is not converging.
>> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
>> i.e. we didnt got the convergence.
>>
>>
>> Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
>> and by grep :ENE *.scf we get 0.5014 0.5014
>> .20 times
>>
>> with best regard
>> Azam
>>
>>
>>
>>
>> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks <l-ma...@northwestern.edu
>> <mailto:l-ma...@northwestern.edu>> wrote:
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
>>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>>
>> On 8 Mar 2016 14:36, "Gavin Abo" <gs...@crimson.ua.edu> gs...@crimson.ua.edu>> wrote:
>> How many cycles did the calculation run for and what did you set for the
>> maximum number of iterations (i.e., the number that you set for the -i
>> option)?
>>
>> If you did not use the -i option, just
>>
>> run_lapw or runsp_lapw
>>
>> The program will run up to 40 cycles by default.
>>
>> It is common for a mBJ calculation to not be able to reach converge
>> within 40 cycles [1-3], which is why it suggests during the running of
>> init_mbj that you increase the maximum number of inter

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
Dear laurence Marks
I am extremely sorry, this commands doesn't work with me. Please could you
make it easy for me.
Regards
Sikander
On 8 Mar 2016 15:36, "Laurence Marks"  wrote:

> Please run the command below and post the result; it will provide some
> information about what is going on (although it may not answer everything).
> You can either run it in a linux shell (under bash) or paste it to a file
> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
> a+x file" then just do "Check" (or whatever name you used).
>
> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
> -e :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -n 50
>
>
> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam  > wrote:
>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>
>>> How many cycles did the calculation run for and what did you set for the
>>> maximum number of iterations (i.e., the number that you set for the -i
>>> option)?
>>>
>>> If you did not use the -i option, just
>>>
>>> run_lapw or runsp_lapw
>>>
>>> The program will run up to 40 cycles by default.
>>>
>>> It is common for a mBJ calculation to not be able to reach converge
>>> within 40 cycles [1-3], which is why it suggests during the running of
>>> init_mbj that you increase the maximum number of interactions.  The example
>>> the init_mbj script gives is to set -i to 80:
>>>
>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>
>>> [1]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>> [2]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>> [3]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>
>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>

 Dear all
 I am doing calculations using mBJ plus U, but when the calculations
 complete, I get that energy is not converged. But when I check the SCF file
 I get a constant value of 0.52341000 for energy convergence and 0.34568
 values for charge convergence.
 So I don't understand on the logic. please help me that what should I
 do. Should I continue with these calculations and find the properties or
 some one will give me some suggestions.
 Thanks in advance.
 Regards
 Azam

 ___
>>> 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
>>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> 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
>
>
___
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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


Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread Gavin Abo

If you ran as you describe:

runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60

The first runsp_lapw should have ran the calculation from cycle 1 up to 
cycle 60.  The second runsp_lapw should have then removed the broyd 
files and repeated the same calculation again from cycle 1 up to cycle 60.


Now, if you had did:

runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 -NI

The first runsp_lapw should have ran the calculation from cycle 1 up to 
cycle 60.  The second runsp_lapw should have then kept the broyd files 
(because of the -NI) and continued the calculation from cycle 61 up to 
cycle 120.


However, your new description that the energy and charge convergence are 
constant in every cycle is much clearer.  So, I now don't think that 
increasing the maximum number of iterations will solve your problem.


Of the few mBJ calculations that I have ran, I don't remember ever 
having any problem just doing:


run[sp]_lapw ... -i 80 (with the default MSR1 in case.inm)

If I were to encounter a convergence problem, then I would restore my 
pre-mBJ calculation and try starting with a few iterations of PRATT and 
switch back to MSR1 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07403.html 
]:


restore_lapw
run[sp]_lapw ... -i 15 (with PRATT in case.inm)
run[sp]_lapw ... -i 80 -NI (with MSR1 in case.inm)

If the mBJ instructions were written today, maybe PRATT would not be 
mentioned in the UG mBJ procedure.


I believe the PRATT part of the UG mBJ procedure was written back in the 
day when MSEC1 was the default (before MSR1 existed) [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03783.html 
].  I suspect that mBJ calculations starting with MSEC1 failed 
frequently, such that PRATT for a few iterations was the workaround to 
the MSEC1 problem.


There was one user in the past that reported that they had the same 
problem with a mBJ calculation, where the energy and charge convergence 
became constant in every cycle:


https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07150.html

It looks like it might have been because they used too large of a mixing 
greed for PRATT.  Since the thread of posts seem to stop, the user 
likely solved it by using a smaller (but not too small) PRATT mixing greed.


Unfortunately, you did not run the exact command that Prof. Marks sent 
and provide the output as it looks like it would have included 
information about the mixing parameters that were used during the 
calculation.


On 3/8/2016 9:37 AM, sikander Azam wrote:
Dear Laurence Marks 

Thanks for your reply, Sir, actually we did mBJ+U calculations for 
parent compound. We got the convergence. Then we produce the vacancies 
in the parent compound, for that when we run the mBJ+U we get this 
problem i.e. the energy is not converged.
So this is the only worry that why our calculations is not converging. 
Firstly we give 60 cycles, then 80, but this also didn't solve our 
problem i.e. we didnt got the convergence.



*Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 
..20 times
and by *grep :ENE *.scf* we get 0.5014 0.5014 
.20 times


with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
> wrote:


Please run the command below and post the result; it will provide
some information about what is going on (although it may not
answer everything). You can either run it in a linux shell (under
bash) or paste it to a file (e.g. ~/bin/Check, $WIENROOT/Check or
$WIENROOT/Check_lapw), do a "chmod a+x file" then just do "Check"
(or whatever name you used).

tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED
-e :FRMS -e :ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50


On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam
>
wrote:

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times
with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander

On 8 Mar 2016 14:36, "Gavin Abo" > wrote:

How many cycles did the calculation run for and what did
you set for the maximum number of iterations (i.e., the
number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach
converge within 40 cycles [1-3], which is why it 

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Peter Blaha
mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, 
it is too weak to handle the atomic-like 4f electrons properly.


xxx+U can handle the 4f electrons, but still very often the gap is too 
small (because it is then determined by the "other electrons" in 4f 
compounds), or one would need an unphysically large value of U.


A combination of mBJ+U with a rather moderate U value looks quite good 
in many cases 


Am 08.03.2016 um 22:37 schrieb Fecher, Gerhard:

May be it is off-topic, but what is the physics behind mBJ+U ?
or is that just a question on why a feature of Wien2k does not work as expected 
?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks 
[l-ma...@northwestern.edu]
Gesendet: Dienstag, 8. März 2016 18:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding mBJ plus U

Repeating myself, please run the command I sent. All anyone can do with the 
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
<sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
Dear Laurence Marks<https://plus.google.com/u/0/115978139881852385108?prsrc=4>
Thanks for your reply, Sir, actually we did mBJ+U calculations for parent 
compound. We got the convergence. Then we produce the vacancies in the parent 
compound, for that when we run the mBJ+U we get this problem i.e. the energy is 
not converged.
So this is the only worry that why our calculations is not converging. Firstly 
we give 60 cycles, then 80, but this also didn't solve our problem i.e. we 
didnt got the convergence.


Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
and by grep :ENE *.scf we get 0.5014 0.5014 .20 
times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
<l-ma...@northwestern.edu<mailto:l-ma...@northwestern.edu>> wrote:
Please run the command below and post the result; it will provide some information about what is 
going on (although it may not answer everything). You can either run it in a linux shell (under 
bash) or paste it to a file (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a 
"chmod a+x file" then just do "Check" (or whatever name you used).

tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e 
:ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50


On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam 
<sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander

On 8 Mar 2016 14:36, "Gavin Abo" 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote:
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge within 40 
cycles [1-3], which is why it suggests during the running of init_mbj that you 
increase the maximum number of interactions.  The example the init_mbj script 
gives is to set -i to 80:

run_lapw -i 80 (or runsp_lapw -i 80)

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

On 3/8/2016 3:51 AM, sikander Azam wrote:

Dear all
I am doing calculations using mBJ plus U, but when the calculations complete, I 
get that energy is not converged. But when I check the SCF file I get a 
constant value of 0.52341000 for energy convergence and 0.34568 values for 
charge convergence.
So I don't understand on the logic. please help me that what should I do. 
Should I continue with these calculations and find the properties or some one 
will give me some suggestions.
Thanks in advance.
Regards
Azam

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theo

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Fecher, Gerhard
May be it is off-topic, but what is the physics behind mBJ+U ?
or is that just a question on why a feature of Wien2k does not work as expected 
?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks 
[l-ma...@northwestern.edu]
Gesendet: Dienstag, 8. März 2016 18:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Regarding mBJ plus U

Repeating myself, please run the command I sent. All anyone can do with the 
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
<sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:
Dear Laurence Marks<https://plus.google.com/u/0/115978139881852385108?prsrc=4>
Thanks for your reply, Sir, actually we did mBJ+U calculations for parent 
compound. We got the convergence. Then we produce the vacancies in the parent 
compound, for that when we run the mBJ+U we get this problem i.e. the energy is 
not converged.
So this is the only worry that why our calculations is not converging. Firstly 
we give 60 cycles, then 80, but this also didn't solve our problem i.e. we 
didnt got the convergence.


Note: By grep :DIS *.scf we get 0.21815 0.21815 0.21815 ..20 times
and by grep :ENE *.scf we get 0.5014 0.5014 .20 
times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
<l-ma...@northwestern.edu<mailto:l-ma...@northwestern.edu>> wrote:
Please run the command below and post the result; it will provide some 
information about what is going on (although it may not answer everything). You 
can either run it in a linux shell (under bash) or paste it to a file (e.g. 
~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod a+x file" 
then just do "Check" (or whatever name you used).

tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e 
:ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50


On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam 
<sikander.physi...@gmail.com<mailto:sikander.physi...@gmail.com>> wrote:

Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander

On 8 Mar 2016 14:36, "Gavin Abo" 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote:
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i option)?

If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge within 40 
cycles [1-3], which is why it suggests during the running of init_mbj that you 
increase the maximum number of interactions.  The example the init_mbj script 
gives is to set -i to 80:

run_lapw -i 80 (or runsp_lapw -i 80)

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

On 3/8/2016 3:51 AM, sikander Azam wrote:

Dear all
I am doing calculations using mBJ plus U, but when the calculations complete, I 
get that energy is not converged. But when I check the SCF file I get a 
constant value of 0.52341000 for energy convergence and 0.34568 values for 
charge convergence.
So I don't understand on the logic. please help me that what should I do. 
Should I continue with these calculations and find the properties or some one 
will give me some suggestions.
Thanks in advance.
Regards
Azam

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto: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



--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion in 
4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program f

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Laurence Marks
Repeating myself, please run the command I sent. All anyone can do with the
information you have provided to date is guess, probably wrong.

On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam 
wrote:

> Dear Laurence Marks
> 
> Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
> compound. We got the convergence. Then we produce the vacancies in the
> parent compound, for that when we run the mBJ+U we get this problem i.e.
> the energy is not converged.
> So this is the only worry that why our calculations is not converging.
> Firstly we give 60 cycles, then 80, but this also didn't solve our problem
> i.e. we didnt got the convergence.
>
>
> *Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..20
> times
> and by *grep :ENE *.scf* we get 0.5014 0.5014
> .20 times
>
> with best regard
> Azam
>
>
>
>
> On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
> wrote:
>
>> Please run the command below and post the result; it will provide some
>> information about what is going on (although it may not answer everything).
>> You can either run it in a linux shell (under bash) or paste it to a file
>> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
>> a+x file" then just do "Check" (or whatever name you used).
>>
>> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
>> -e :ENE -e :CHARG -e PRATT \
>> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
>> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
>> tail -n 50
>>
>>
>> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam <
>> sikander.physi...@gmail.com> wrote:
>>
>>> Dear Gavin abin
>>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>>> commands
>>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>>> Regards
>>> Sikander
>>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>>
 How many cycles did the calculation run for and what did you set for
 the maximum number of iterations (i.e., the number that you set for the -i
 option)?

 If you did not use the -i option, just

 run_lapw or runsp_lapw

 The program will run up to 40 cycles by default.

 It is common for a mBJ calculation to not be able to reach converge
 within 40 cycles [1-3], which is why it suggests during the running of
 init_mbj that you increase the maximum number of interactions.  The example
 the init_mbj script gives is to set -i to 80:

 run_lapw -i 80 (or runsp_lapw -i 80)

 [1]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
 [2]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
 [3]
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html

 On 3/8/2016 3:51 AM, sikander Azam wrote:

>
> Dear all
> I am doing calculations using mBJ plus U, but when the calculations
> complete, I get that energy is not converged. But when I check the SCF 
> file
> I get a constant value of 0.52341000 for energy convergence and 
> 0.34568
> values for charge convergence.
> So I don't understand on the logic. please help me that what should I
> do. Should I continue with these calculations and find the properties or
> some one will give me some suggestions.
> Thanks in advance.
> Regards
> Azam
>
> ___
 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

>>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
>> ___
>> 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
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Laurence Marks

Thanks for your reply, Sir, actually we did mBJ+U calculations for parent
compound. We got the convergence. Then we produce the vacancies in the
parent compound, for that when we run the mBJ+U we get this problem i.e.
the energy is not converged.
So this is the only worry that why our calculations is not converging.
Firstly we give 60 cycles, then 80, but this also didn't solve our problem
i.e. we didnt got the convergence.


*Note:* By *grep :DIS *.scf* we get 0.21815 0.21815 0.21815 ..20
times
and by *grep :ENE *.scf* we get 0.5014 0.5014
.20 times

with best regard
Azam




On Tue, Mar 8, 2016 at 6:31 AM, Laurence Marks 
wrote:

> Please run the command below and post the result; it will provide some
> information about what is going on (although it may not answer everything).
> You can either run it in a linux shell (under bash) or paste it to a file
> (e.g. ~/bin/Check, $WIENROOT/Check or $WIENROOT/Check_lapw), do a "chmod
> a+x file" then just do "Check" (or whatever name you used).
>
> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS
> -e :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -n 50
>
>
> On Tue, Mar 8, 2016 at 8:17 AM, sikander Azam  > wrote:
>
>> Dear Gavin abin
>> Thanks Sir for the reply, but I ran it for 60 cycle two times with
>> commands
>> runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
>> Regards
>> Sikander
>> On 8 Mar 2016 14:36, "Gavin Abo"  wrote:
>>
>>> How many cycles did the calculation run for and what did you set for the
>>> maximum number of iterations (i.e., the number that you set for the -i
>>> option)?
>>>
>>> If you did not use the -i option, just
>>>
>>> run_lapw or runsp_lapw
>>>
>>> The program will run up to 40 cycles by default.
>>>
>>> It is common for a mBJ calculation to not be able to reach converge
>>> within 40 cycles [1-3], which is why it suggests during the running of
>>> init_mbj that you increase the maximum number of interactions.  The example
>>> the init_mbj script gives is to set -i to 80:
>>>
>>> run_lapw -i 80 (or runsp_lapw -i 80)
>>>
>>> [1]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
>>> [2]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
>>> [3]
>>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>>>
>>> On 3/8/2016 3:51 AM, sikander Azam wrote:
>>>

 Dear all
 I am doing calculations using mBJ plus U, but when the calculations
 complete, I get that energy is not converged. But when I check the SCF file
 I get a constant value of 0.52341000 for energy convergence and 0.34568
 values for charge convergence.
 So I don't understand on the logic. please help me that what should I
 do. Should I continue with these calculations and find the properties or
 some one will give me some suggestions.
 Thanks in advance.
 Regards
 Azam

 ___
>>> 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
>>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> 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
>
>
___
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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


Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Gavin abin
Thanks Sir for the reply, but I ran it for 60 cycle two times with commands
runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60
Regards
Sikander
On 8 Mar 2016 14:36, "Gavin Abo"  wrote:

> How many cycles did the calculation run for and what did you set for the
> maximum number of iterations (i.e., the number that you set for the -i
> option)?
>
> If you did not use the -i option, just
>
> run_lapw or runsp_lapw
>
> The program will run up to 40 cycles by default.
>
> It is common for a mBJ calculation to not be able to reach converge within
> 40 cycles [1-3], which is why it suggests during the running of init_mbj
> that you increase the maximum number of interactions.  The example the
> init_mbj script gives is to set -i to 80:
>
> run_lapw -i 80 (or runsp_lapw -i 80)
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
>
> On 3/8/2016 3:51 AM, sikander Azam wrote:
>
>>
>> Dear all
>> I am doing calculations using mBJ plus U, but when the calculations
>> complete, I get that energy is not converged. But when I check the SCF file
>> I get a constant value of 0.52341000 for energy convergence and 0.34568
>> values for charge convergence.
>> So I don't understand on the logic. please help me that what should I do.
>> Should I continue with these calculations and find the properties or some
>> one will give me some suggestions.
>> Thanks in advance.
>> Regards
>> Azam
>>
>> ___
> 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
>
___
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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] Regarding mBJ plus U

2016-03-08 Thread Gavin Abo
How many cycles did the calculation run for and what did you set for the 
maximum number of iterations (i.e., the number that you set for the -i 
option)?


If you did not use the -i option, just

run_lapw or runsp_lapw

The program will run up to 40 cycles by default.

It is common for a mBJ calculation to not be able to reach converge 
within 40 cycles [1-3], which is why it suggests during the running of 
init_mbj that you increase the maximum number of interactions.  The 
example the init_mbj script gives is to set -i to 80:


run_lapw -i 80 (or runsp_lapw -i 80)

[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html


On 3/8/2016 3:51 AM, sikander Azam wrote:


Dear all
I am doing calculations using mBJ plus U, but when the calculations 
complete, I get that energy is not converged. But when I check the SCF 
file I get a constant value of 0.52341000 for energy convergence and 
0.34568 values for charge convergence.
So I don't understand on the logic. please help me that what should I 
do. Should I continue with these calculations and find the properties 
or some one will give me some suggestions.

Thanks in advance.
Regards
Azam


___
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