Re: [Wien] Error in parallel LAPW2

[Gavin Abo]

Below, you mention you are using Intel 2018.5.274.

Don't know if it helps or not, but what is the file size of the 
case.vector_1 for the failed case (+10) compared to the working ones 
(-10, -5, 0, 5)?


There is this Intel post:

https://community.intel.com/t5/Intel-Fortran-Compiler/IO-error-67-input-statement-requires-too-much-data/td-p/1151117?profile.language=en

It seems to suggest that with Intel 2018 (18.x) versions there was no 
problems with small files, but then the "input statement requires too 
much data" error would happen with larger file sizes.  There responding 
post hints a bug maybe not being fixed until the Intel 2019 (19.x) 
compilers with 19.0.2 being mentioned in particular.


On 3/27/2021 12:29 PM, Anupriya Nyayban wrote:

Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able to 
find any clue about why the program has been stopped in my case. I 
have attached the dayfile below.


Yes, you are correct. P-1 is obtained over some refinements on lower 
symmetry (P). I will surely consider this aspect and recalculate it.


I have checked the scf files for -10, -5 , 0 and +5. Several warnings 
can be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 
down to 0.3583.
warning: error in reading files restarted (after the convergence of 
the difference in charges is done, I am wondering why this warning is!).
ENE: warning total energy (even this can be seen in the last few 
cycles for -10 and -5 wheras for +5 , error in reading files can be 
found without the total energy warning).


Still, I am worried why the calculation has been stopped for my case only.

On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban > wrote:


Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able
to find any clue about why the program has been stopped in my
case. I have attached these two files below.

Yes, you are correct. P-1 is obtained over some refinements on
lower symmetry (P). I will surely consider this aspect and
recalculate it.

I have checked the scf files for -10, -5 , 0 and +5. Several
warnings can be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01
down to 0.3583.
warning: error in reading files restarted (after the convergence
of the difference in charges is done, I am wondering why this
warning is!).
ENE: warning total energy (even this can be seen in the last few
cycles for -10 and -5 wheras for +5 , error in reading files can
be found without the total energy warning).

Still, I am worried why the calculation has been stopped for my
case only.



On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear Prof. Blaha,

Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input
statement requires too much data, unit 10,
file/case/./case.vector_1" at the first cycle.

Now, I have created a new case directory and saved the
+10.struct as case.struct. Initialization has been done with
RKmax = 7.0 and Kmesh = 150. The same message could be seen at
the beginning when ""run_lapw -p -fc 10.0" has been executed.

Here, the struct file for +10 is attached below.



On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in
optimize.job to find the energy of the relaxed one, and
could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle
for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for
+10 and found the following message at the first cycle:
 "forrtl: severe (67): input statement requires too much
data, unit 10, file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax
value to avoid the large data error and later I can have
scf with the optimized lattice parameters. converged RKmax
and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban
mailto:mamani...@gmail.com>> wrote:

Dear experts and users,

In addition to the above information, I want to
mention that commands used in optimize.job script are
"min -I -j "run_lapw -I -fc 1.0 -i 40 

Re: [Wien] Error in parallel LAPW2

[Laurence Marks]

The "almost zero" can be ignored.

The "restart" is suspicious. Without more information it is impossible to
say more.

You are not providing enough for anyone to do more than guess.

On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban 
wrote:

> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot for your valuable additional comments and help!!
>
> I have checked the dayfile and case.output2 file but am not able to find
> any clue about why the program has been stopped in my case. I have attached
> the dayfile below.
>
> Yes, you are correct. P-1 is obtained over some refinements on lower
> symmetry (P). I will surely consider this aspect and recalculate it.
>
> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
> be found (for e.g.):
> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
> 0.3583.
> warning: error in reading files restarted (after the convergence of the
> difference in charges is done, I am wondering why this warning is!).
> ENE: warning total energy (even this can be seen in the last few cycles
> for -10 and -5 wheras for +5 , error in reading files can be found without
> the total energy warning).
>
> Still, I am worried why the calculation has been stopped for my case only.
>
> On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban 
> wrote:
>
>> Dear Prof. Marks, Fecher and Gavin
>>
>> ,Thanks a lot for your valuable additional comments and help!!
>>
>> I have checked the dayfile and case.output2 file but am not able to find
>> any clue about why the program has been stopped in my case. I have attached
>> these two files below.
>>
>> Yes, you are correct. P-1 is obtained over some refinements on lower
>> symmetry (P). I will surely consider this aspect and recalculate it.
>>
>> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
>> be found (for e.g.):
>> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down
>> to 0.3583.
>> warning: error in reading files restarted (after the convergence of the
>> difference in charges is done, I am wondering why this warning is!).
>> ENE: warning total energy (even this can be seen in the last few cycles
>> for -10 and -5 wheras for +5 , error in reading files can be found without
>> the total energy warning).
>>
>> Still, I am worried why the calculation has been stopped for my case only.
>>
>>
>>
>> On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban 
>> wrote:
>>
>>> Dear Prof. Blaha,
>>>
>>> Previously, I have followed the steps as:
>>> deleted the case.struct file
>>> copied the struct file for +10 as case.struct
>>> x dstart
>>> run_lapw -I -fc 10.0 -p
>>> And, I have got the message as "forrtl: severe (67): input statement
>>> requires too much data, unit 10, file/case/./case.vector_1" at the first
>>> cycle.
>>>
>>> Now, I have created a new case directory and saved the +10.struct as
>>> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
>>> The same message could be seen at the beginning when ""run_lapw -p -fc
>>> 10.0" has been executed.
>>>
>>> Here, the struct file for +10 is attached below.
>>>
>>>
>>>
>>>
>>> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
>>> wrote:
>>>
 Dear Prof. Blaha,


 Thank you very much for the help!!

 First, I have activated both min and run_lapw in optimize.job to find
 the energy of the relaxed one, and could realize the serious mistake now.

 Second, yes, the calculation crashes in the first cycle for +10.

 Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found
 the following message at the first cycle:
  "forrtl: severe (67): input statement requires too much data, unit 10,
 file/case/./case.vector_1".

 May I find the volume optimization with a smaller RKmax value to avoid
 the large data error and later I can have scf with the optimized lattice
 parameters. converged RKmax and Kmesh?




 On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
 wrote:

> Dear experts and users,
>
> In addition to the above information, I want to mention that commands
> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
> respectively.  The energy versus volume graph (fitted to Murnaghan 
> equation
> of state) looks very different from the usual. I am not getting any idea
> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for 
> +10%
> of change in volume. I need your valuable suggestions to proceed with the
> calculation.
>
>
>
>
> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
> wrote:
>
>> Dear experts and users,
>>
>> I was calculating the volume optimization in parallel (with 8 cores)
>> of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in 
>> a
>> HPC (Processor: dual socket 18 

Re: [Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear Prof. Marks, Fecher and Gavin

,Thanks a lot for your valuable additional comments and help!!

I have checked the dayfile and case.output2 file but am not able to find
any clue about why the program has been stopped in my case. I have attached
the dayfile below.

Yes, you are correct. P-1 is obtained over some refinements on lower
symmetry (P). I will surely consider this aspect and recalculate it.

I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
be found (for e.g.):
warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
0.3583.
warning: error in reading files restarted (after the convergence of the
difference in charges is done, I am wondering why this warning is!).
ENE: warning total energy (even this can be seen in the last few cycles for
-10 and -5 wheras for +5 , error in reading files can be found without the
total energy warning).

Still, I am worried why the calculation has been stopped for my case only.

On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban  wrote:

> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot for your valuable additional comments and help!!
>
> I have checked the dayfile and case.output2 file but am not able to find
> any clue about why the program has been stopped in my case. I have attached
> these two files below.
>
> Yes, you are correct. P-1 is obtained over some refinements on lower
> symmetry (P). I will surely consider this aspect and recalculate it.
>
> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
> be found (for e.g.):
> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
> 0.3583.
> warning: error in reading files restarted (after the convergence of the
> difference in charges is done, I am wondering why this warning is!).
> ENE: warning total energy (even this can be seen in the last few cycles
> for -10 and -5 wheras for +5 , error in reading files can be found without
> the total energy warning).
>
> Still, I am worried why the calculation has been stopped for my case only.
>
>
>
> On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban 
> wrote:
>
>> Dear Prof. Blaha,
>>
>> Previously, I have followed the steps as:
>> deleted the case.struct file
>> copied the struct file for +10 as case.struct
>> x dstart
>> run_lapw -I -fc 10.0 -p
>> And, I have got the message as "forrtl: severe (67): input statement
>> requires too much data, unit 10, file/case/./case.vector_1" at the first
>> cycle.
>>
>> Now, I have created a new case directory and saved the +10.struct as
>> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
>> The same message could be seen at the beginning when ""run_lapw -p -fc
>> 10.0" has been executed.
>>
>> Here, the struct file for +10 is attached below.
>>
>>
>>
>>
>> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
>> wrote:
>>
>>> Dear Prof. Blaha,
>>>
>>>
>>> Thank you very much for the help!!
>>>
>>> First, I have activated both min and run_lapw in optimize.job to find
>>> the energy of the relaxed one, and could realize the serious mistake now.
>>>
>>> Second, yes, the calculation crashes in the first cycle for +10.
>>>
>>> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found
>>> the following message at the first cycle:
>>>  "forrtl: severe (67): input statement requires too much data, unit 10,
>>> file/case/./case.vector_1".
>>>
>>> May I find the volume optimization with a smaller RKmax value to avoid
>>> the large data error and later I can have scf with the optimized lattice
>>> parameters. converged RKmax and Kmesh?
>>>
>>>
>>>
>>>
>>> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
>>> wrote:
>>>
 Dear experts and users,

 In addition to the above information, I want to mention that commands
 used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
 and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
 respectively.  The energy versus volume graph (fitted to Murnaghan equation
 of state) looks very different from the usual. I am not getting any idea
 why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
 of change in volume. I need your valuable suggestions to proceed with the
 calculation.




 On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
 wrote:

> Dear experts and users,
>
> I was calculating the volume optimization in parallel (with 8 cores)
> of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a
> HPC (Processor: dual socket 18 core per socket intel skylake processor,
> RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating
> system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in 
> volume
> were set to -10, -5, 0, 5, 10 (in %). I could find error only in 
> lapw2.erro
> which states "error in parallel lapw2". The scf calculations have been
> completed for the volume 

Re: [Wien] Error in LAPW2

[Peter Blaha]

Before you try further with the +10 volume, I'd check if the other 
volumes are ok.


grepline :ene '*scf' 1

gives you the last energy of all scf calculations.
Check the energies of the other volumes.
Do you see a "minimum" ??

If you see a minimum, forget about +10, but instead do 2 or 3 more 
calculations (in steps of 2.5) around the minimum.


If the energies are not smoothly varying, these calculations are also wrong.
--
Post:  wien2k version; compiler version

Am 27.03.2021 um 15:08 schrieb Peter Blaha:

in.tmp is a temporary file in many scripts:

grep in.tmp $WIENROOT/*_lapw

Such a message may happen as follow up if lapw2 fails. But it is not the 
origin of the problem.


Am 27.03.2021 um 11:11 schrieb pboulet:
Is it correct to have a ‘.in.tmp’ file name? Should not this be 
‘case.in .tmp’? If so, the ‘case’ variable is 
ill-defined.

So sed is probably not acting on the proper file.

Best,
Pascal


Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF 
CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 










Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh 
mailto:peeyush.physik@gmail.com>> 
a écrit :


Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 
118, 28344 (2014)), in 140th cycle it is showing following error:


sed: can't read s/\/$//: No such file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory

However force and charge have already been converged. Energy is not 
yet. Please tell me the solution.


Regards
Peeyush Kumar Kamlesh
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in LAPW2

[Peter Blaha]

in.tmp is a temporary file in many scripts:

grep in.tmp $WIENROOT/*_lapw

Such a message may happen as follow up if lapw2 fails. But it is not the 
origin of the problem.


Am 27.03.2021 um 11:11 schrieb pboulet:
Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in 
.tmp’? If so, the ‘case’ variable is ill-defined.

So sed is probably not acting on the proper file.

Best,
Pascal


Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 










Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh 
mailto:peeyush.physik@gmail.com>> a 
écrit :


Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 
118, 28344 (2014)), in 140th cycle it is showing following error:


sed: can't read s/\/$//: No such file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory

However force and charge have already been converged. Energy is not 
yet. Please tell me the solution.


Regards
Peeyush Kumar Kamlesh
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in LAPW2

[pboulet]

Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in 
.tmp’? If so, the ‘case’ variable is ill-defined.
So sed is probably not acting on the proper file.

Best,
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 










> Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh  
> a écrit :
> 
> Dear Sir/Ma'am,
> Greetings!
> After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118, 
> 28344 (2014)), in 140th cycle it is showing following error:
> 
> sed: can't read s/\/$//: No such file or directory
> LAPW2 - Error. Check file lapw2.error
> cp: cannot stat '.in.tmp': No such file or directory
> 
> However force and charge have already been converged. Energy is not yet. 
> Please tell me the solution.
> 
> Regards
> Peeyush Kumar Kamlesh
> ___
> 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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Re: [Wien] Constraining position in case.inM

[shamik chakrabarti]

Dear Prof. Blaha & Marks,

   Thank you for your response. It will
be very helpful.

Thanks once again.

with regards,

On Sat, 27 Mar 2021 at 12:58, Laurence Marks 
wrote:

> Also read as it might be relevant
> http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf
>
> In simple cases these work well, although they are experimental.
>
> Caveat: normally fixing atomic positions is poor science.
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sat, Mar 27, 2021, 02:09 Peter Blaha 
> wrote:
>
>> > I have another query;
>> >
>> > If I want to vary only x coordinate while maintaining y & Z coordinate
>> > to the same value of x, what should I do?
>> >
>> > As an example in the desired structure, I want to have (x, x,x) & want
>> > to vary the only x, what should be the process?
>>
>> This depends on your structure and symmetry. Most likely, the position
>> (x,x,x) is "fixed" by symmetry to have 3 equal values. You can see this
>> eg. from your forces, that this atom has only ONE force component (LM=1
>> 0) and a local rotation matrix putting the z-axis into 111 direction.
>>
>> In such a case you have to break symmetry. This means: in a new
>> directory, change (x,x,x) manually to (x,y,y) (and similary to
>> equivalent atoms if Mult gt.1). Then doinit_lapw.
>> (It could be that positions become inequivalent by this procedure and
>> you will get more non-equivalent atoms).
>> Then check your symmetry (eg. in case.outputs, if the position has a
>> symmetry such that y and z must be identical, or if they can move freely
>> (check eg. the LM-list in case.outputs: if they include 3 L=1 terms,
>> they are independent, if they have only 2 L=1 values, they are fixed to
>> be identical.
>>
>> This will allow to manipulate x and y,y (or y,z) individually.
>> >
>> > with regards,
>> >
>> >
>> >
>> > On Sat, 27 Mar 2021 at 12:15, Peter Blaha > > > wrote:
>> >
>> > Basically the steps are correct.
>> >
>> > Only for step (4): if min_lapw works well for your case, you may
>> > continue. However, remember that the recommended way to optimize
>> > positions is now:
>> > run_lapw -min
>> >
>> > Regards
>> >
>> > Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
>> >  > Dear Wien2k users,
>> >  >
>> >  >If I want to keep some positions of
>> > atoms of
>> >  > a primitive cell during force minimization should I follow the
>> > following
>> >  > steps;
>> >  > (1) put 0 by replacing 1 for the atoms (for all the coordinates
>> > x, y, z)
>> >  > which I want to remain fixed in case.inM
>> >  > (2) remove file case.tmpM
>> >  > (3) x pairhess
>> >  > (4) min_lapw
>> >  >
>> >  > Looking forward to your reply in this regard.
>> >  >
>> >  > with regards,
>> >  > --
>> >  > Dr. Shamik Chakrabarti
>> >  > Research Fellow
>> >  > Department of Physics
>> >  > Indian Institute of Technology Patna
>> >  > Bihta-801103
>> >  > Patna
>> >  > Bihar, India
>> >  >
>> >  > ___
>> >  > Wien mailing list
>> >  > Wien@zeus.theochem.tuwien.ac.at
>> > 
>> >  >
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpqBHBbzw$
>> > <
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpqBHBbzw$
>> >
>> >  > SEARCH the MAILING-LIST at:
>> >
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpVBDJeyA$
>> > <
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpVBDJeyA$
>> >
>> >  >
>> >
>> > --
>> >
>>  --
>> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> > Email: bl...@theochem.tuwien.ac.at
>> > WIEN2k:
>> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMoxZxa-cw$
>> > <
>> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMoxZxa-cw$
>> 

Re: [Wien] Constraining position in case.inM

[Laurence Marks]

Also read as it might be relevant
http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf

In simple cases these work well, although they are experimental.

Caveat: normally fixing atomic positions is poor science.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, Mar 27, 2021, 02:09 Peter Blaha 
wrote:

> > I have another query;
> >
> > If I want to vary only x coordinate while maintaining y & Z coordinate
> > to the same value of x, what should I do?
> >
> > As an example in the desired structure, I want to have (x, x,x) & want
> > to vary the only x, what should be the process?
>
> This depends on your structure and symmetry. Most likely, the position
> (x,x,x) is "fixed" by symmetry to have 3 equal values. You can see this
> eg. from your forces, that this atom has only ONE force component (LM=1
> 0) and a local rotation matrix putting the z-axis into 111 direction.
>
> In such a case you have to break symmetry. This means: in a new
> directory, change (x,x,x) manually to (x,y,y) (and similary to
> equivalent atoms if Mult gt.1). Then doinit_lapw.
> (It could be that positions become inequivalent by this procedure and
> you will get more non-equivalent atoms).
> Then check your symmetry (eg. in case.outputs, if the position has a
> symmetry such that y and z must be identical, or if they can move freely
> (check eg. the LM-list in case.outputs: if they include 3 L=1 terms,
> they are independent, if they have only 2 L=1 values, they are fixed to
> be identical.
>
> This will allow to manipulate x and y,y (or y,z) individually.
> >
> > with regards,
> >
> >
> >
> > On Sat, 27 Mar 2021 at 12:15, Peter Blaha  > > wrote:
> >
> > Basically the steps are correct.
> >
> > Only for step (4): if min_lapw works well for your case, you may
> > continue. However, remember that the recommended way to optimize
> > positions is now:
> > run_lapw -min
> >
> > Regards
> >
> > Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
> >  > Dear Wien2k users,
> >  >
> >  >If I want to keep some positions of
> > atoms of
> >  > a primitive cell during force minimization should I follow the
> > following
> >  > steps;
> >  > (1) put 0 by replacing 1 for the atoms (for all the coordinates
> > x, y, z)
> >  > which I want to remain fixed in case.inM
> >  > (2) remove file case.tmpM
> >  > (3) x pairhess
> >  > (4) min_lapw
> >  >
> >  > Looking forward to your reply in this regard.
> >  >
> >  > with regards,
> >  > --
> >  > Dr. Shamik Chakrabarti
> >  > Research Fellow
> >  > Department of Physics
> >  > Indian Institute of Technology Patna
> >  > Bihta-801103
> >  > Patna
> >  > Bihar, India
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  >
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpqBHBbzw$
> > <
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpqBHBbzw$
> >
> >  > SEARCH the MAILING-LIST at:
> >
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> > <
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMpVBDJeyA$
> >
> >  >
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > WIEN2k:
> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMoxZxa-cw$
> > <
> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMoxZxa-cw$
> >
> > WWW:
> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CpfZc0oK2ikExbtQIVjqh8Ji8jMBgS00SHaEgqTv-D-og-gZ-qfzzJcoi-jdnMrXcAHZcA$
> <
> 

Re: [Wien] Constraining position in case.inM

[Peter Blaha]

I have another query;

If I want to vary only x coordinate while maintaining y & Z coordinate 
to the same value of x, what should I do?


As an example in the desired structure, I want to have (x, x,x) & want 
to vary the only x, what should be the process?


This depends on your structure and symmetry. Most likely, the position 
(x,x,x) is "fixed" by symmetry to have 3 equal values. You can see this 
eg. from your forces, that this atom has only ONE force component (LM=1 
0) and a local rotation matrix putting the z-axis into 111 direction.


In such a case you have to break symmetry. This means: in a new 
directory, change (x,x,x) manually to (x,y,y) (and similary to 
equivalent atoms if Mult gt.1). Then doinit_lapw.
(It could be that positions become inequivalent by this procedure and 
you will get more non-equivalent atoms).
Then check your symmetry (eg. in case.outputs, if the position has a 
symmetry such that y and z must be identical, or if they can move freely 
(check eg. the LM-list in case.outputs: if they include 3 L=1 terms, 
they are independent, if they have only 2 L=1 values, they are fixed to 
be identical.


This will allow to manipulate x and y,y (or y,z) individually.


with regards,



On Sat, 27 Mar 2021 at 12:15, Peter Blaha > wrote:


Basically the steps are correct.

Only for step (4): if min_lapw works well for your case, you may
continue. However, remember that the recommended way to optimize
positions is now:
run_lapw -min

Regards

Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
 > Dear Wien2k users,
 >
 >                            If I want to keep some positions of
atoms of
 > a primitive cell during force minimization should I follow the
following
 > steps;
 > (1) put 0 by replacing 1 for the atoms (for all the coordinates
x, y, z)
 > which I want to remain fixed in case.inM
 > (2) remove file case.tmpM
 > (3) x pairhess
 > (4) min_lapw
 >
 > Looking forward to your reply in this regard.
 >
 > with regards,
 > --
 > Dr. Shamik Chakrabarti
 > Research Fellow
 > Department of Physics
 > Indian Institute of Technology Patna
 > Bihta-801103
 > Patna
 > Bihar, India
 >
 > ___
 > 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

 >

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
-
___
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] Constraining position in case.inM

[shamik chakrabarti]

Dear Prof. Blaha,

  Thank you for your response. It will be very helpful. I
will execute the following steps.

(1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z)
which I want to remain fixed in case.inM
(2) remove file case.tmpM
(3) x pairhess
(4) run_lapw -min

I have another query;

If I want to vary only x coordinate while maintaining y & Z coordinate to
the same value of x, what should I do?

As an example in the desired structure, I want to have (x, x,x) & want to
vary the only x, what should be the process?

with regards,



On Sat, 27 Mar 2021 at 12:15, Peter Blaha 
wrote:

> Basically the steps are correct.
>
> Only for step (4): if min_lapw works well for your case, you may
> continue. However, remember that the recommended way to optimize
> positions is now:
> run_lapw -min
>
> Regards
>
> Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >If I want to keep some positions of atoms of
> > a primitive cell during force minimization should I follow the following
> > steps;
> > (1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z)
> > which I want to remain fixed in case.inM
> > (2) remove file case.tmpM
> > (3) x pairhess
> > (4) min_lapw
> >
> > Looking forward to your reply in this regard.
> >
> > with regards,
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > 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
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Constraining position in case.inM

[Peter Blaha]

Basically the steps are correct.

Only for step (4): if min_lapw works well for your case, you may 
continue. However, remember that the recommended way to optimize 
positions is now:

run_lapw -min

Regards

Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:

Dear Wien2k users,

                           If I want to keep some positions of atoms of 
a primitive cell during force minimization should I follow the following 
steps;
(1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z) 
which I want to remain fixed in case.inM

(2) remove file case.tmpM
(3) x pairhess
(4) min_lapw

Looking forward to your reply in this regard.

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Error in LAPW2

[Laurence Marks]

As the message says, did you check lapw2.error? You should also check other
errors (cat *.error). Find the program that crashed and look at its output,
particularly the end, and the ones before it.

It is hard to know the exact reason based upon what you report.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, Mar 27, 2021, 00:05 Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Sir/Ma'am,
> Greetings!
> After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118,
> 28344 (2014)), in 140th cycle it is showing following error:
>
> sed: can't read s/\/$//: No such file or directory
> LAPW2 - Error. Check file lapw2.error
> cp: cannot stat '.in.tmp': No such file or directory
>
> However force and charge have already been converged. Energy is not yet.
> Please tell me the solution.
>
> Regards
> Peeyush Kumar Kamlesh
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