[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Laurence  Marks  Sir  and Swati Madam


I have run the volume optimization with default Rmt and kept the Rmt
reduction at 0%. But for both the cases fcc Ni and bcc Fe I have got the
error of overlapping muffin-tin sphere. I am sending both the struct file
with this mail. Please have a look at  it  and suggest me what to do.

PS. *In my previous mail I have copied the struct file
Ni_sp_vol__0.0.struct. I think in that file there is some problem happening
during the optimization process.*

with regards,
Shamik Chakrabarti

On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti wrote:

> Dear Swati Madam,
>
> Thank you very much for your suggestion. I will
> follow what you have said and then let you know. Thanks once again.
>
> With regards,
>
> Shamik Chakrabarti
>
> 2010/4/20 swati chaudhury 
>
>>  Hi shamik,
>>  Take your structure file with default RMT and try volume optimization at
>> 0%. If any problem that means you have some problem in structure file
>> because I did spin-polarised calculation of Fe without any trouble. If it is
>> you send me the structure file. One more thing you have to delete the file x
>> dstart # -c in the script.
>> best wishes.
>> swati
>>
>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>
>>
>> From: shamik chakrabarti 
>> Subject: Re: [Wien] Fe and Ni volume optimization
>> To: "A Mailing list for WIEN2k users" 
>> Date: Tuesday, 20 April, 2010, 5:11 PM
>>
>>
>> Dear Madam,
>>
>>  I have reduced the Rmt value by 8% from the
>> almost touching sphere value. Then I get scf for three structures -5% and
>> -3% and -2%but it is not working even for increment of 1% from the
>> experimental structure. As it is working for reduced volume hence there
>> should not be any problem such as overlapping of muffin-tin sphere. Then why
>> it is not working for increased volume?...the same error is appearing "
>> error in LAPW0" even for the 1% increased structure. The 0% structure is
>> giving proper scf as I have run one scf before the volume optimization and
>> it has worked well.
>>
>> regards,
>> Shamik Chakrabarti
>>
>> 2010/4/20 swati chaudhury http://mc/compose?to=swati 
>> at rcais.res.in>
>> >
>>
>>>  Hi Shamik,
>>> You can try volume optimization at 0% in spin-polarised case as a
>>> case study. Then see what will happen any error or not. If not, put +2% and
>>> -2% working or not. If ok, check your RMT value and then try with other
>>> values. Sometimes the process looks like illogical but it helps to find out
>>> problem.
>>> best of luck.
>>> swati
>>>
>>> --- On *Tue, 20/4/10, shamik chakrabarti >> gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>>> >* wrote:
>>>
>>>
>>> From: shamik chakrabarti >> gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>>> >
>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>
>>> To: "A Mailing list for WIEN2k users" >> zeus.theochem.tuwien.ac.at<http://mc/compose?to=wien at 
>>> zeus.theochem.tuwien.ac.at>
>>> >
>>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>>
>>>
>>> Dear Swati Madam ,
>>>
>>>   I have uncommented both the dstart
>>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
>>> calculating for the first structure (-5% of the experimental structure). but
>>> it is not able to calculate the scf for the 2nd structure onwards. I think
>>> it may not able to extrapolate the charge density properly from the earlier
>>> calculation by clmextrapol_lapw or what is exactly happening I don't
>>> know!
>>>
>>> 2010/4/20 swati chaudhury >> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>>> rcais.res.in>
>>> >
>>>
>>>>   Hi Shamik,
>>>> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
>>>> (after that you put your requirements)  in optimize.job script. It will
>>>> work.
>>>> best wishes.
>>>> swati
>>>>
>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>> gmail.com>
>>>> >* wrote:
>>>>
>>>>
>>>> From: shamik chakrabarti >>&

[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Swati Madam,

Thank you very much for your suggestion. I will
follow what you have said and then let you know. Thanks once again.

With regards,

Shamik Chakrabarti

2010/4/20 swati chaudhury 

> Hi shamik,
>  Take your structure file with default RMT and try volume optimization at
> 0%. If any problem that means you have some problem in structure file
> because I did spin-polarised calculation of Fe without any trouble. If it is
> you send me the structure file. One more thing you have to delete the file x
> dstart # -c in the script.
> best wishes.
> swati
>
> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>
>
> From: shamik chakrabarti 
> Subject: Re: [Wien] Fe and Ni volume optimization
> To: "A Mailing list for WIEN2k users" 
> Date: Tuesday, 20 April, 2010, 5:11 PM
>
>
> Dear Madam,
>
>  I have reduced the Rmt value by 8% from the almost
> touching sphere value. Then I get scf for three structures -5% and -3% and
> -2%but it is not working even for increment of 1% from the experimental
> structure. As it is working for reduced volume hence there should not be any
> problem such as overlapping of muffin-tin sphere. Then why it is not working
> for increased volume?...the same error is appearing " error in LAPW0" even
> for the 1% increased structure. The 0% structure is giving proper scf as I
> have run one scf before the volume optimization and it has worked well.
>
> regards,
> Shamik Chakrabarti
>
> 2010/4/20 swati chaudhury http://mc/compose?to=swati 
> at rcais.res.in>
> >
>
>>  Hi Shamik,
>> You can try volume optimization at 0% in spin-polarised case as a case
>> study. Then see what will happen any error or not. If not, put +2% and -2%
>> working or not. If ok, check your RMT value and then try with other values.
>> Sometimes the process looks like illogical but it helps to find out problem.
>> best of luck.
>> swati
>>
>> --- On *Tue, 20/4/10, shamik chakrabarti > gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>> >* wrote:
>>
>>
>> From: shamik chakrabarti > gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>> >
>> Subject: Re: [Wien] Fe and Ni volume optimization
>>
>> To: "A Mailing list for WIEN2k users" > zeus.theochem.tuwien.ac.at<http://mc/compose?to=wien at 
>> zeus.theochem.tuwien.ac.at>
>> >
>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>
>>
>> Dear Swati Madam ,
>>
>>   I have uncommented both the dstart
>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
>> calculating for the first structure (-5% of the experimental structure). but
>> it is not able to calculate the scf for the 2nd structure onwards. I think
>> it may not able to extrapolate the charge density properly from the earlier
>> calculation by clmextrapol_lapw or what is exactly happening I don't
>> know!
>>
>> 2010/4/20 swati chaudhury > rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>> rcais.res.in>
>> >
>>
>>>   Hi Shamik,
>>> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
>>> (after that you put your requirements)  in optimize.job script. It will
>>> work.
>>> best wishes.
>>> swati
>>>
>>> --- On *Tue, 20/4/10, shamik chakrabarti >> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>> gmail.com>
>>> >* wrote:
>>>
>>>
>>> From: shamik chakrabarti >> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>> gmail.com>
>>> >
>>> Subject: [Wien] Fe and Ni volume optimization
>>> To: "A Mailing list for WIEN2k users" >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien 
>>> at zeus.theochem.tuwien.ac.at>
>>> >
>>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>>
>>>
>>> Dear Wien2k users,
>>>
>>> I want to do volume optimization for Fe and Ni. I have taken spin
>>> polarization for both the cases and started volume optimization with
>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
>>> After calculation of scf for -5% structure when it started scf for -3%
>>> structure it shows error in the first cycle as "error in LAPW0" and would
>>> not run further. This happen for both the cases. Now when 

[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

gt;>>
>>>> On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti <
>>>> shamikphy at gmail.com> wrote:
>>>>
>>>>> Dear Madam,
>>>>>
>>>>>  I have reduced the Rmt value by 8% from the
>>>>> almost touching sphere value. Then I get scf for three structures -5% and
>>>>> -3% and -2%but it is not working even for increment of 1% from the
>>>>> experimental structure. As it is working for reduced volume hence there
>>>>> should not be any problem such as overlapping of muffin-tin sphere. Then 
>>>>> why
>>>>> it is not working for increased volume?...the same error is appearing "
>>>>> error in LAPW0" even for the 1% increased structure. The 0% structure is
>>>>> giving proper scf as I have run one scf before the volume optimization and
>>>>> it has worked well.
>>>>>
>>>>> regards,
>>>>> Shamik Chakrabarti
>>>>>
>>>>>
>>>>> 2010/4/20 swati chaudhury 
>>>>>
>>>>>>  Hi Shamik,
>>>>>> You can try volume optimization at 0% in spin-polarised case as a
>>>>>> case study. Then see what will happen any error or not. If not, put +2% 
>>>>>> and
>>>>>> -2% working or not. If ok, check your RMT value and then try with other
>>>>>> values. Sometimes the process looks like illogical but it helps to find 
>>>>>> out
>>>>>> problem.
>>>>>> best of luck.
>>>>>> swati
>>>>>>
>>>>>> --- On *Tue, 20/4/10, shamik chakrabarti *wrote:
>>>>>>
>>>>>>
>>>>>> From: shamik chakrabarti 
>>>>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>>>>
>>>>>> To: "A Mailing list for WIEN2k users" <
>>>>>> wien at zeus.theochem.tuwien.ac.at>
>>>>>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>>>>>
>>>>>>
>>>>>> Dear Swati Madam ,
>>>>>>
>>>>>>   I have uncommented both the
>>>>>> dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats 
>>>>>> why it
>>>>>> is calculating for the first structure (-5% of the experimental 
>>>>>> structure).
>>>>>> but it is not able to calculate the scf for the 2nd structure onwards. I
>>>>>> think it may not able to extrapolate the charge density properly from the
>>>>>> earlier calculation by clmextrapol_lapw or what is exactly happening I 
>>>>>> don't
>>>>>> know!
>>>>>>
>>>>>> 2010/4/20 swati chaudhury >>>>> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>>>>>> rcais.res.in>
>>>>>> >
>>>>>>
>>>>>>>   Hi Shamik,
>>>>>>> You have to add dstart -up and dstart -dn (uncommend) and
>>>>>>> runsp_lapw (after that you put your requirements)  in optimize.job 
>>>>>>> script.
>>>>>>> It will work.
>>>>>>> best wishes.
>>>>>>> swati
>>>>>>>
>>>>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>>>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>>>>> gmail.com>
>>>>>>> >* wrote:
>>>>>>>
>>>>>>>
>>>>>>> From: shamik chakrabarti >>>>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>>>>> gmail.com>
>>>>>>> >
>>>>>>> Subject: [Wien] Fe and Ni volume optimization
>>>>>>> To: "A Mailing list for WIEN2k users" <
>>>>>>> wien at 
>>>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien
>>>>>>>  at zeus.theochem.tuwien.ac.at>
>>>>>>> >
>>>>>>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>>>>>>
>>>>>>>
>>>>>>> Dear Wien2k users,
>>>>>>>
>

[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Laurence Marks Sir,

   I am below giving the
optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are
empty.


#!/bin/csh -f
 #   Modify this script according to your needs:
 #  Uncomment one of the lines ... to adjust
 #  starting electron density:  either use
 # clmextrapol
 # or a clmsum file from a previous run (with smaller k-mesh,...)
 #  convergence criteria,
 #  spin-polarization (change run_lapw to runsp_lapw)
 #  activate min_lapw
 #  modify the   save_lapwcommand

 if (-e Ni_sp.clmsum &&  ! -z Ni_sp.clmsum) then
   x dstart -super
 endif
 if (-e Ni_sp.clmup &&  ! -z Ni_sp.clmup) then
   x dstart -super -up
   x dstart -super -dn
 endif

foreach i ( \
 Ni_sp_vol__-2.0  \
 Ni_sp_vol__-1.0  \
 Ni_sp_vol___0.0  \
 Ni_sp_vol___1.0  \
 Ni_sp_vol___2.0  \
 )

 rm Ni_sp.struct  # NFS-bug
 cp  $i.struct Ni_sp.struct

 # Please uncomment and adapt any of the lines below according to your needs

 # if you have a previous optimize-run:
 #cp  $i.clmsum Ni_sp.clmsum
 #cp  $i.clmup Ni_sp.clmup
 #cp  $i.clmdn Ni_sp.clmdn
 # if you want to start with dstart:
 #x dstart   # -c
  x dstart -up  # -c
  x dstart -dn  # -c
 # recommended option: use charge extrapolation
 clmextrapol_lapw
 if (-e Ni_sp.clmup &&  ! -z Ni_sp.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

 #run_lapw -ec 0.0001   # -in1new 3 -in1orig
  runsp_lapw -ec 0.0001
 #min -I -j "run_lapw -I -fc 1.0 -i 40 "

 set stat = $status
 if ($stat) then
echo "ERROR status in" $i
exit 1
 endif
 save_lapw  ${i}
 #save_lapw  -f -d XXX $i
 end

looking forward to you.

With best regards,
Shamik Chakrabarti



2010/4/20 Laurence Marks 

> It should like your optimize.job file does not have the appropriate
> clmextrapol/dstart commands in it for spin-polarized; this is one of the few
> ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
> if you have the relevant case.clmup/case.clmdn files and that they are not
> empty. Also, look at the error file, and try running just "x lapw0 -p" (or
> no -p if appropriate) as this may give more information.
>
> 2010/4/20 shamik chakrabarti 
>
> Dear Swati Madam & Wien2k users,
>>
>>I have
>> edited the optimize.job file to put change in volume by -5%, -3%, -1% and
>> 0%. It has calculated the scf for the first 3 structures but is not to able
>> to calculate even for the 0% structure. The error appeared is "Error in
>> LAPW0" for that last structure. Any help will be greatly appreciated. Thanks
>> in advance.
>>
>> with regards,
>> Shamik Chakrabarti
>>
>>
>> On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti > gmail.com>wrote:
>>
>>> Dear Madam,
>>>
>>>  I have reduced the Rmt value by 8% from the
>>> almost touching sphere value. Then I get scf for three structures -5% and
>>> -3% and -2%but it is not working even for increment of 1% from the
>>> experimental structure. As it is working for reduced volume hence there
>>> should not be any problem such as overlapping of muffin-tin sphere. Then why
>>> it is not working for increased volume?...the same error is appearing "
>>> error in LAPW0" even for the 1% increased structure. The 0% structure is
>>> giving proper scf as I have run one scf before the volume optimization and
>>> it has worked well.
>>>
>>> regards,
>>> Shamik Chakrabarti
>>>
>>>
>>> 2010/4/20 swati chaudhury 
>>>
>>>>  Hi Shamik,
>>>> You can try volume optimization at 0% in spin-polarised case as a
>>>> case study. Then see what will happen any error or not. If not, put +2% and
>>>> -2% working or not. If ok, check your RMT value and then try with other
>>>> values. Sometimes the process looks like illogical but it helps to find out
>>>> problem.
>>>> best of luck.
>>>> swati
>>>>
>>>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>>>
>>>>
>>>> From: shamik chakrabarti 
>>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>>
>>>> To: "A Mailing list for WIEN2k users" 
>>>> Date: Tuesday, 20 April, 2010, 

[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Swati Madam & Wien2k users,

   I have
edited the optimize.job file to put change in volume by -5%, -3%, -1% and
0%. It has calculated the scf for the first 3 structures but is not to able
to calculate even for the 0% structure. The error appeared is "Error in
LAPW0" for that last structure. Any help will be greatly appreciated. Thanks
in advance.

with regards,
Shamik Chakrabarti

On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti wrote:

> Dear Madam,
>
>  I have reduced the Rmt value by 8% from the almost
> touching sphere value. Then I get scf for three structures -5% and -3% and
> -2%but it is not working even for increment of 1% from the experimental
> structure. As it is working for reduced volume hence there should not be any
> problem such as overlapping of muffin-tin sphere. Then why it is not working
> for increased volume?...the same error is appearing " error in LAPW0" even
> for the 1% increased structure. The 0% structure is giving proper scf as I
> have run one scf before the volume optimization and it has worked well.
>
> regards,
> Shamik Chakrabarti
>
>
> 2010/4/20 swati chaudhury 
>
>>  Hi Shamik,
>> You can try volume optimization at 0% in spin-polarised case as a case
>> study. Then see what will happen any error or not. If not, put +2% and -2%
>> working or not. If ok, check your RMT value and then try with other values.
>> Sometimes the process looks like illogical but it helps to find out problem.
>> best of luck.
>> swati
>>
>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>
>>
>> From: shamik chakrabarti 
>> Subject: Re: [Wien] Fe and Ni volume optimization
>>
>> To: "A Mailing list for WIEN2k users" 
>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>
>>
>> Dear Swati Madam ,
>>
>>   I have uncommented both the dstart
>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
>> calculating for the first structure (-5% of the experimental structure). but
>> it is not able to calculate the scf for the 2nd structure onwards. I think
>> it may not able to extrapolate the charge density properly from the earlier
>> calculation by clmextrapol_lapw or what is exactly happening I don't
>> know!
>>
>> 2010/4/20 swati chaudhury > rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>> rcais.res.in>
>> >
>>
>>>   Hi Shamik,
>>> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
>>> (after that you put your requirements)  in optimize.job script. It will
>>> work.
>>> best wishes.
>>> swati
>>>
>>> --- On *Tue, 20/4/10, shamik chakrabarti >> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>> gmail.com>
>>> >* wrote:
>>>
>>>
>>> From: shamik chakrabarti >> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>> gmail.com>
>>> >
>>> Subject: [Wien] Fe and Ni volume optimization
>>> To: "A Mailing list for WIEN2k users" >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien 
>>> at zeus.theochem.tuwien.ac.at>
>>> >
>>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>>
>>>
>>> Dear Wien2k users,
>>>
>>> I want to do volume optimization for Fe and Ni. I have taken spin
>>> polarization for both the cases and started volume optimization with
>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
>>> After calculation of scf for -5% structure when it started scf for -3%
>>> structure it shows error in the first cycle as "error in LAPW0" and would
>>> not run further. This happen for both the cases. Now when I removed spin
>>> polarization and calculates volume optimization without taking into account
>>> this spin polarization it was able to calculate the scf for all the
>>> structures. But only with spin polarization it was showing error for the 2nd
>>> structure. Any help in this regard will be appreciated. Thanks in advance.
>>>
>>> with regards,
>>> Shamik Chakrabarti
>>>
>>> -Inline Attachment Follows-
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at 
>>>

[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Madam,

 I have reduced the Rmt value by 8% from the almost
touching sphere value. Then I get scf for three structures -5% and -3% and
-2%but it is not working even for increment of 1% from the experimental
structure. As it is working for reduced volume hence there should not be any
problem such as overlapping of muffin-tin sphere. Then why it is not working
for increased volume?...the same error is appearing " error in LAPW0" even
for the 1% increased structure. The 0% structure is giving proper scf as I
have run one scf before the volume optimization and it has worked well.

regards,
Shamik Chakrabarti

2010/4/20 swati chaudhury 

> Hi Shamik,
> You can try volume optimization at 0% in spin-polarised case as a case
> study. Then see what will happen any error or not. If not, put +2% and -2%
> working or not. If ok, check your RMT value and then try with other values.
> Sometimes the process looks like illogical but it helps to find out problem.
> best of luck.
> swati
>
> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>
>
> From: shamik chakrabarti 
> Subject: Re: [Wien] Fe and Ni volume optimization
>
> To: "A Mailing list for WIEN2k users" 
> Date: Tuesday, 20 April, 2010, 3:01 PM
>
>
> Dear Swati Madam ,
>
>   I have uncommented both the dstart
> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
> calculating for the first structure (-5% of the experimental structure). but
> it is not able to calculate the scf for the 2nd structure onwards. I think
> it may not able to extrapolate the charge density properly from the earlier
> calculation by clmextrapol_lapw or what is exactly happening I don't
> know!
>
> 2010/4/20 swati chaudhury  rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
> rcais.res.in>
> >
>
>>   Hi Shamik,
>> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
>> (after that you put your requirements)  in optimize.job script. It will
>> work.
>> best wishes.
>> swati
>>
>> --- On *Tue, 20/4/10, shamik chakrabarti > gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com>
>> >* wrote:
>>
>>
>> From: shamik chakrabarti > gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com>
>> >
>> Subject: [Wien] Fe and Ni volume optimization
>> To: "A Mailing list for WIEN2k users" > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien 
>> at zeus.theochem.tuwien.ac.at>
>> >
>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>
>>
>> Dear Wien2k users,
>>
>> I want to do volume optimization for Fe and Ni. I have taken spin
>> polarization for both the cases and started volume optimization with
>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
>> After calculation of scf for -5% structure when it started scf for -3%
>> structure it shows error in the first cycle as "error in LAPW0" and would
>> not run further. This happen for both the cases. Now when I removed spin
>> polarization and calculates volume optimization without taking into account
>> this spin polarization it was able to calculate the scf for all the
>> structures. But only with spin polarization it was showing error for the 2nd
>> structure. Any help in this regard will be appreciated. Thanks in advance.
>>
>> with regards,
>> Shamik Chakrabarti
>>
>> -Inline Attachment Follows-
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at 
>> zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>> ___
>> Wien mailing list
>> Wien at 
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[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Swati Madam ,

  I have uncommented both the dstart -up
and dstart -dn and also uncommented runsp_lapw line. Thats why it is
calculating for the first structure (-5% of the experimental structure). but
it is not able to calculate the scf for the 2nd structure onwards. I think
it may not able to extrapolate the charge density properly from the earlier
calculation by clmextrapol_lapw or what is exactly happening I don't
know!

2010/4/20 swati chaudhury 

> Hi Shamik,
> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
> (after that you put your requirements)  in optimize.job script. It will
> work.
> best wishes.
> swati
>
> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>
>
> From: shamik chakrabarti 
> Subject: [Wien] Fe and Ni volume optimization
> To: "A Mailing list for WIEN2k users" 
> Date: Tuesday, 20 April, 2010, 1:20 PM
>
>
> Dear Wien2k users,
>
> I want to do volume optimization for Fe and Ni. I have taken spin
> polarization for both the cases and started volume optimization with
> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
> After calculation of scf for -5% structure when it started scf for -3%
> structure it shows error in the first cycle as "error in LAPW0" and would
> not run further. This happen for both the cases. Now when I removed spin
> polarization and calculates volume optimization without taking into account
> this spin polarization it was able to calculate the scf for all the
> structures. But only with spin polarization it was showing error for the 2nd
> structure. Any help in this regard will be appreciated. Thanks in advance.
>
> with regards,
> Shamik Chakrabarti
>
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[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Wien2k users,

 I want to do volume optimization for Fe
and Ni. I have taken spin polarization for both the cases and started volume
optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect
expt. volume).  After calculation of scf for -5% structure when it started
scf for  -3%  structure  it shows  error  in  the first cycle as  "error
in  LAPW0" and would not run further.  This  happen for  both  the cases.
Now when I  removed spin polarization and calculates volume optimization
without taking into account this spin polarization it was able to calculate
the scf for all the structures. But only with spin polarization it was
showing error for the 2nd structure. Any help in this regard will be
appreciated. Thanks in advance.

with regards,
Shamik Chakrabarti
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[Wien] Fe and Ni volume optimization

[Laurence Marks]

I you have overlapping spheres you did your initialization wrong! Do it
again, right.

2010/4/20 shamik chakrabarti 

> Dear Laurence  Marks  Sir  and Swati Madam
>
>
> I have run the volume optimization with default Rmt and kept the Rmt
> reduction at 0%. But for both the cases fcc Ni and bcc Fe I have got the
> error of overlapping muffin-tin sphere. I am sending both the struct file
> with this mail. Please have a look at  it  and suggest me what to do.
>
> PS. *In my previous mail I have copied the struct file
> Ni_sp_vol__0.0.struct. I think in that file there is some problem happening
> during the optimization process.*
>
> with regards,
> Shamik Chakrabarti
>
> On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti  gmail.com>wrote:
>
>> Dear Swati Madam,
>>
>> Thank you very much for your suggestion. I
>> will follow what you have said and then let you know. Thanks once again.
>>
>> With regards,
>>
>> Shamik Chakrabarti
>>
>> 2010/4/20 swati chaudhury 
>>
>>>  Hi shamik,
>>>  Take your structure file with default RMT and try volume optimization at
>>> 0%. If any problem that means you have some problem in structure file
>>> because I did spin-polarised calculation of Fe without any trouble. If it is
>>> you send me the structure file. One more thing you have to delete the file x
>>> dstart # -c in the script.
>>> best wishes.
>>> swati
>>>
>>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>>
>>>
>>> From: shamik chakrabarti 
>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>> To: "A Mailing list for WIEN2k users" 
>>> Date: Tuesday, 20 April, 2010, 5:11 PM
>>>
>>>
>>> Dear Madam,
>>>
>>>  I have reduced the Rmt value by 8% from the
>>> almost touching sphere value. Then I get scf for three structures -5% and
>>> -3% and -2%but it is not working even for increment of 1% from the
>>> experimental structure. As it is working for reduced volume hence there
>>> should not be any problem such as overlapping of muffin-tin sphere. Then why
>>> it is not working for increased volume?...the same error is appearing "
>>> error in LAPW0" even for the 1% increased structure. The 0% structure is
>>> giving proper scf as I have run one scf before the volume optimization and
>>> it has worked well.
>>>
>>> regards,
>>> Shamik Chakrabarti
>>>
>>> 2010/4/20 swati chaudhury http://mc/compose?to=swati 
>>> at rcais.res.in>
>>> >
>>>
>>>>  Hi Shamik,
>>>> You can try volume optimization at 0% in spin-polarised case as a
>>>> case study. Then see what will happen any error or not. If not, put +2% and
>>>> -2% working or not. If ok, check your RMT value and then try with other
>>>> values. Sometimes the process looks like illogical but it helps to find out
>>>> problem.
>>>> best of luck.
>>>> swati
>>>>
>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>> gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>>>> >* wrote:
>>>>
>>>>
>>>> From: shamik chakrabarti >>> gmail.com<http://mc/compose?to=shamikphy at gmail.com>
>>>> >
>>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>>
>>>> To: "A Mailing list for WIEN2k users" >>> zeus.theochem.tuwien.ac.at<http://mc/compose?to=wien at 
>>>> zeus.theochem.tuwien.ac.at>
>>>> >
>>>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>>>
>>>>
>>>> Dear Swati Madam ,
>>>>
>>>>   I have uncommented both the dstart
>>>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
>>>> calculating for the first structure (-5% of the experimental structure). 
>>>> but
>>>> it is not able to calculate the scf for the 2nd structure onwards. I think
>>>> it may not able to extrapolate the charge density properly from the earlier
>>>> calculation by clmextrapol_lapw or what is exactly happening I don't
>>>> know!
>>>>
>>>> 2010/4/20 swati chaudhury >>> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>>>> rcais.res.in>
>>>> >
>>>>
&g

[Wien] Fe and Ni volume optimization

[Laurence Marks]

t; even for the 1% increased structure. The 0% structure is
>>>> giving proper scf as I have run one scf before the volume optimization and
>>>> it has worked well.
>>>>
>>>> regards,
>>>> Shamik Chakrabarti
>>>>
>>>>
>>>> 2010/4/20 swati chaudhury 
>>>>
>>>>>  Hi Shamik,
>>>>> You can try volume optimization at 0% in spin-polarised case as a
>>>>> case study. Then see what will happen any error or not. If not, put +2% 
>>>>> and
>>>>> -2% working or not. If ok, check your RMT value and then try with other
>>>>> values. Sometimes the process looks like illogical but it helps to find 
>>>>> out
>>>>> problem.
>>>>> best of luck.
>>>>> swati
>>>>>
>>>>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>>>>
>>>>>
>>>>> From: shamik chakrabarti 
>>>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>>>
>>>>> To: "A Mailing list for WIEN2k users" >>>> >
>>>>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>>>>
>>>>>
>>>>> Dear Swati Madam ,
>>>>>
>>>>>   I have uncommented both the
>>>>> dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why 
>>>>> it
>>>>> is calculating for the first structure (-5% of the experimental 
>>>>> structure).
>>>>> but it is not able to calculate the scf for the 2nd structure onwards. I
>>>>> think it may not able to extrapolate the charge density properly from the
>>>>> earlier calculation by clmextrapol_lapw or what is exactly happening I 
>>>>> don't
>>>>> know!
>>>>>
>>>>> 2010/4/20 swati chaudhury >>>> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>>>>> rcais.res.in>
>>>>> >
>>>>>
>>>>>>   Hi Shamik,
>>>>>> You have to add dstart -up and dstart -dn (uncommend) and
>>>>>> runsp_lapw (after that you put your requirements)  in optimize.job 
>>>>>> script.
>>>>>> It will work.
>>>>>> best wishes.
>>>>>> swati
>>>>>>
>>>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>>>> gmail.com>
>>>>>> >* wrote:
>>>>>>
>>>>>>
>>>>>> From: shamik chakrabarti >>>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>>>> gmail.com>
>>>>>> >
>>>>>> Subject: [Wien] Fe and Ni volume optimization
>>>>>> To: "A Mailing list for WIEN2k users" <
>>>>>> wien at 
>>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien
>>>>>>  at zeus.theochem.tuwien.ac.at>
>>>>>> >
>>>>>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>>>>>
>>>>>>
>>>>>> Dear Wien2k users,
>>>>>>
>>>>>> I want to do volume optimization for Fe and Ni. I have taken spin
>>>>>> polarization for both the cases and started volume optimization with
>>>>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
>>>>>> After calculation of scf for -5% structure when it started scf for -3%
>>>>>> structure it shows error in the first cycle as "error in LAPW0" and would
>>>>>> not run further. This happen for both the cases. Now when I removed spin
>>>>>> polarization and calculates volume optimization without taking into 
>>>>>> account
>>>>>> this spin polarization it was able to calculate the scf for all the
>>>>>> structures. But only with spin polarization it was showing error for the 
>>>>>> 2nd
>>>>>> structure. Any help in this regard will be appreciated. Thanks in 
>>>>>> advance.
>>>>>>
>>>>>> with regards,
>>>>>> Shamik Chakrabarti
>>>>>>
>>>>>

[Wien] Fe and Ni volume optimization

[swati chaudhury]

Hi shamik,?Take your structure file with default RMT and try volume 
optimization at 0%. If any problem that means you have some problem in 
structure file because I did spin-polarised calculation of Fe without any 
trouble. If it is you send me the structure file. One more thing you have to 
delete the file x dstart # -c in the script.best wishes.swati?

--- On Tue, 20/4/10, shamik chakrabarti  wrote:

From: shamik chakrabarti 
Subject: Re: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 20 April, 2010, 5:11 PM

Dear Madam,

 I have reduced the Rmt value by 8% from the almost 
touching sphere value. Then I get scf for three structures -5% and -3% and 
-2%but it is not working even for increment of 1% from the experimental 
structure. As it is working for reduced volume hence there should not be any 
problem such as overlapping of muffin-tin sphere. Then why it is not working 
for increased volume?...the same error is appearing " error in LAPW0" even for 
the 1% increased structure. The 0% structure is giving proper scf as I have run 
one scf before the volume optimization and it has worked well.


regards,
Shamik Chakrabarti

2010/4/20 swati chaudhury 


Hi Shamik,
??? You?can try?volume optimization at 0% in spin-polarised case as a case 
study. Then see what will happen any error or not.?If not,?put +2% and -2% 
working or not. If ok, check your RMT value and then try with other values. 
Sometimes the process looks like illogical but it helps to find out problem.

best of luck.
swati

--- On Tue, 20/4/10, shamik chakrabarti  wrote:


From: shamik chakrabarti 

Subject: Re: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 

Date: Tuesday, 20 April, 2010, 3:01 PM


Dear Swati Madam ,

? I have uncommented both the dstart -up 
and dstart -dn and also uncommented runsp_lapw line. Thats why it is 
calculating for the first structure (-5% of the experimental structure). but it 
is not able to calculate the scf for the 2nd structure onwards. I think it may 
not able to extrapolate the charge density properly from the earlier 
calculation by clmextrapol_lapw or what is exactly happening I don't 
know!



2010/4/20 swati chaudhury 





Hi Shamik,
??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after 
that you put your requirements)? in optimize.job script. It will work.

best wishes.
swati

--- On Tue, 20/4/10, shamik chakrabarti  wrote:



From: shamik chakrabarti 

Subject: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 

Date: Tuesday, 20 April, 2010, 1:20 PM





Dear Wien2k users,

I want to do volume optimization for Fe and Ni. I have taken spin polarization 
for both the cases and started volume optimization with changing volume by -5%, 
-3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for 
-5% structure when it started scf for -3% structure it shows error in the first 
cycle as "error in LAPW0" and would not run further. This happen for both the 
cases. Now when I removed spin polarization and calculates volume optimization 
without taking into account this spin polarization it was able to calculate the 
scf for all the structures. But only with spin polarization it was showing 
error for the 2nd structure. Any help in this regard will be appreciated. 
Thanks in advance.


with regards,
Shamik Chakrabarti

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[Wien] Fe and Ni volume optimization

[Laurence Marks]

It should like your optimize.job file does not have the appropriate
clmextrapol/dstart commands in it for spin-polarized; this is one of the few
ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
if you have the relevant case.clmup/case.clmdn files and that they are not
empty. Also, look at the error file, and try running just "x lapw0 -p" (or
no -p if appropriate) as this may give more information.

2010/4/20 shamik chakrabarti 

> Dear Swati Madam & Wien2k users,
>
>I have
> edited the optimize.job file to put change in volume by -5%, -3%, -1% and
> 0%. It has calculated the scf for the first 3 structures but is not to able
> to calculate even for the 0% structure. The error appeared is "Error in
> LAPW0" for that last structure. Any help will be greatly appreciated. Thanks
> in advance.
>
> with regards,
> Shamik Chakrabarti
>
>
> On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti  gmail.com>wrote:
>
>> Dear Madam,
>>
>>  I have reduced the Rmt value by 8% from the
>> almost touching sphere value. Then I get scf for three structures -5% and
>> -3% and -2%but it is not working even for increment of 1% from the
>> experimental structure. As it is working for reduced volume hence there
>> should not be any problem such as overlapping of muffin-tin sphere. Then why
>> it is not working for increased volume?...the same error is appearing "
>> error in LAPW0" even for the 1% increased structure. The 0% structure is
>> giving proper scf as I have run one scf before the volume optimization and
>> it has worked well.
>>
>> regards,
>> Shamik Chakrabarti
>>
>>
>> 2010/4/20 swati chaudhury 
>>
>>>  Hi Shamik,
>>> You can try volume optimization at 0% in spin-polarised case as a
>>> case study. Then see what will happen any error or not. If not, put +2% and
>>> -2% working or not. If ok, check your RMT value and then try with other
>>> values. Sometimes the process looks like illogical but it helps to find out
>>> problem.
>>> best of luck.
>>> swati
>>>
>>> --- On *Tue, 20/4/10, shamik chakrabarti * wrote:
>>>
>>>
>>> From: shamik chakrabarti 
>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>
>>> To: "A Mailing list for WIEN2k users" 
>>> Date: Tuesday, 20 April, 2010, 3:01 PM
>>>
>>>
>>> Dear Swati Madam ,
>>>
>>>   I have uncommented both the dstart
>>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
>>> calculating for the first structure (-5% of the experimental structure). but
>>> it is not able to calculate the scf for the 2nd structure onwards. I think
>>> it may not able to extrapolate the charge density properly from the earlier
>>> calculation by clmextrapol_lapw or what is exactly happening I don't
>>> know!
>>>
>>> 2010/4/20 swati chaudhury >> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at 
>>> rcais.res.in>
>>> >
>>>
>>>>   Hi Shamik,
>>>> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
>>>> (after that you put your requirements)  in optimize.job script. It will
>>>> work.
>>>> best wishes.
>>>> swati
>>>>
>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>> gmail.com>
>>>> >* wrote:
>>>>
>>>>
>>>> From: shamik chakrabarti >>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at 
>>>> gmail.com>
>>>> >
>>>> Subject: [Wien] Fe and Ni volume optimization
>>>> To: "A Mailing list for WIEN2k users" >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien
>>>>  at zeus.theochem.tuwien.ac.at>
>>>> >
>>>> Date: Tuesday, 20 April, 2010, 1:20 PM
>>>>
>>>>
>>>> Dear Wien2k users,
>>>>
>>>> I want to do volume optimization for Fe and Ni. I have taken spin
>>>> polarization for both the cases and started volume optimization with
>>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
>>>> After calculation of scf for -5% structure when it s

[Wien] Fe and Ni volume optimization

[swati chaudhury]

Hi Shamik,
??? You?can try?volume optimization at 0% in spin-polarised case as a case 
study. Then see what will happen any error or not.?If not,?put +2% and -2% 
working or not. If ok, check your RMT value and then try with other values. 
Sometimes the process looks like illogical but it helps to find out problem.
best of luck.
swati

--- On Tue, 20/4/10, shamik chakrabarti  wrote:


From: shamik chakrabarti 
Subject: Re: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 20 April, 2010, 3:01 PM


Dear Swati Madam ,

? I have uncommented both the dstart -up 
and dstart -dn and also uncommented runsp_lapw line. Thats why it is 
calculating for the first structure (-5% of the experimental structure). but it 
is not able to calculate the scf for the 2nd structure onwards. I think it may 
not able to extrapolate the charge density properly from the earlier 
calculation by clmextrapol_lapw or what is exactly happening I don't 
know!


2010/4/20 swati chaudhury 





Hi Shamik,
??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after 
that you put your requirements)? in optimize.job script. It will work.
best wishes.
swati

--- On Tue, 20/4/10, shamik chakrabarti  wrote:


From: shamik chakrabarti 
Subject: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 20 April, 2010, 1:20 PM





Dear Wien2k users,

I want to do volume optimization for Fe and Ni. I have taken spin polarization 
for both the cases and started volume optimization with changing volume by -5%, 
-3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for 
-5% structure when it started scf for -3% structure it shows error in the first 
cycle as "error in LAPW0" and would not run further. This happen for both the 
cases. Now when I removed spin polarization and calculates volume optimization 
without taking into account this spin polarization it was able to calculate the 
scf for all the structures. But only with spin polarization it was showing 
error for the 2nd structure. Any help in this regard will be appreciated. 
Thanks in advance.

with regards,
Shamik Chakrabarti

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[Wien] Fe and Ni volume optimization

[swati chaudhury]

Hi Shamik,
??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after 
that you put your requirements)? in optimize.job script. It will work.
best wishes.
swati

--- On Tue, 20/4/10, shamik chakrabarti  wrote:

From: shamik chakrabarti 
Subject: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 20 April, 2010, 1:20 PM

Dear Wien2k users,

 I want to do volume optimization for Fe 
and Ni. I have taken spin polarization for both the cases and started volume 
optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect 
expt. volume).  After calculation of scf for -5% structure when it started  scf 
for  -3%  structure  it shows  error  in  the first cycle as  "error  in  
LAPW0" and would not run further.  This  happen for  both  the cases. Now when 
I  removed spin polarization and calculates volume optimization without taking 
into account this spin polarization it was able to calculate the scf for all 
the structures. But only with spin polarization it was showing error for the 
2nd structure. Any help in this regard will be appreciated. Thanks in advance.


with regards,
Shamik Chakrabarti


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