Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Laurence Marks 
No, add the line Jacobian=0 before it. Do not delete the line rel1=0.5,
that will lead to chaos.

On Sun, Aug 19, 2018 at 12:10 AM, Dr. K. C. Bhamu 
wrote:

> In wien2k_18.1 Line number 24 is " rel1=0.5D0"
> You advised changing " rel1=0.5D0" to "Jacobian=0". Right?
>
>
>
>
> Happy Sunday!!
>
>
> regards
> Bhamu
>
>
>
> On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks 
> wrote:
>
>> Line 24 of ScaleDiag.F, please change to
>> Jacobian=0
>>
>> (It was a typo, the version shipped has "Jacbian")
>>
>> --
>> 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-percen
>> t
>> 
>> 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/wi
>> e...@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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Re: [Wien] Dense mesh calculation

2018-08-18 Thread Peter Blaha 
By choosing a local scratch directory  (like /scratch or /tmp or ..., 
this depends on your computers, you can then add -scratch /scratch to 
all wien2k run or x commands) and using massively k-parallelism (on as 
many different nodes as possible, you can distribute these large 
case.vector_xx files on many computers. (PS: otherwise a 2 or 4TB 
harddisk costs less than 100 $ !!??).


The case.vectorso_xx files are not needed for fermi surfaces (but of 
course they are needed for scf or optics, or ...) and can be reduced in 
size by selecting emin/emax in case.inso very narrow.


Another simple trick to save disk space would be:

Start x lapw1 -p -band -up/dn  and kill this after a few seconds. Do the 
same with  lapwso.


It will prepare a couple of uplapw1_xx.def and case.klist_xx files.

Now you run in a small loop (csh syntax):

foreach i (1 2 3 4)
 lapw1c uplapw1_$i.def  # or lapw1 , depending on in1 or in1c)
 lapw1c dnlapw1_$i.def
 lapwso uplapwso_$i.def
 rm case.vectorup_$i case.vectordn_$i
end

This should produce only one vector file at the time and by choosing 
many cores, you can make them arbitrarily small.


Of course, this does not work when you need the vector files for other 
programs (lapw2, optics, ...)



Am 18.08.2018 um 20:18 schrieb pluto:

Dear Gavin,

Thank you for your comments. This is what I was afraid.

I can glue output files by myself, no problem, hopefully they don't 
change the order of k-points. But one way to solve the disk-space issue 
would be to write a script that calculates SOC eigenvalues k-point by 
k-point. Then there would be no large vector files.


I am not feeling competent to modify and recompile WIEN2k, but perhaps I 
am able to solve it by the script.


Best,
Lukasz



On 8/18/2018 3:43 PM, Gavin Abo wrote:


From WIEN2k 18.2 UG page 126:

WFFIL: standard option, writes wave functions to file case.vector 
(needed in lapw2)
SUPWF: suppresses wave function calculation (faster for testing 
eigenvalues only)
WFPRI: prints eigenvectors to case.output1 and writes case.vector 
(produces long outputs!)
With SUPWF from above, it looks like case.vector* files are not 
written by lapw1 unless WFFIL or WFPRI are used instead.  Since Table 
4.3 shows case.vector* files are required for lapwso, it may be that 
you cannot workaround not using them.


As far as I know, there is no built in WIEN2k program to combine the 
.output* files.  That is why the multiple recent and past posts about 
it, such as:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17829.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00508.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02057.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02055.html 
(awk)

http://www.democritos.it/pipermail/xcrysden/2015-September/001731.html
http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html

Though, I don't see why you couldn't automate it yourself either using 
a job script (e.g., by adding the "cat case.outputso_1* > 
case.output1up" to it), by writing your own script (e.g., bash script 
containing your run[sp]_lapw and "cat case.outputso_1* > 
case.output1up" commands), or by modifying the WIEN2k source code.


On 8/18/2018 5:07 AM, pluto wrote:

Dear All, dear Prof. Blaha,

I used SUPWF in case.in1c to limit the size of output files.

Then I used:

x lapw1 -band -up -p -c
x lapw1 -band -dn -p -c
x lapwso -up -p -c

There are no errors, but lapwso does not seem to calculate eigenvalues.

I use 4 parallel cores, so I have 4 output files. Output files 
without SOC look OK, they contain eigenvalues (files case.output1up_1 
to 4, same for dn).  But SOC output files (outputso_1 to 4) do not 
contain any eigenvalues, and I don't see any other output files.


Am I doing something wrong? Manual in Table 4.3 says that lapwso 
needs vector files, which are of course missing here. Is there a way 
out?


Also, is there a way to automatically "glue" output files to have 
just one large output file?


Best,
Lukasz



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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/tc_blaha- 


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Re: [Wien] Minor bug in version 9.4 mixer

2018-08-18 Thread Dr. K. C. Bhamu 
In wien2k_18.1 Line number 24 is " rel1=0.5D0"
You advised changing " rel1=0.5D0" to "Jacobian=0". Right?




Happy Sunday!!


regards
Bhamu



On Mon, Aug 13, 2018 at 8:34 PM, Laurence Marks 
wrote:

> Line 24 of ScaleDiag.F, please change to
> Jacobian=0
>
> (It was a typo, the version shipped has "Jacbian")
>
> --
> 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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Re: [Wien] Dense mesh calculation

2018-08-18 Thread pluto 

Dear Gavin,

Thank you for your comments. This is what I was afraid.

I can glue output files by myself, no problem, hopefully they don't 
change the order of k-points. But one way to solve the disk-space issue 
would be to write a script that calculates SOC eigenvalues k-point by 
k-point. Then there would be no large vector files.


I am not feeling competent to modify and recompile WIEN2k, but perhaps I 
am able to solve it by the script.


Best,
Lukasz



On 8/18/2018 3:43 PM, Gavin Abo wrote:


From WIEN2k 18.2 UG page 126:

WFFIL: standard option, writes wave functions to file case.vector 
(needed in lapw2)
SUPWF: suppresses wave function calculation (faster for testing 
eigenvalues only)
WFPRI: prints eigenvectors to case.output1 and writes case.vector 
(produces long outputs!)
With SUPWF from above, it looks like case.vector* files are not written 
by lapw1 unless WFFIL or WFPRI are used instead.  Since Table 4.3 shows 
case.vector* files are required for lapwso, it may be that you cannot 
workaround not using them.


As far as I know, there is no built in WIEN2k program to combine the 
.output* files.  That is why the multiple recent and past posts about 
it, such as:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17829.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00508.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02057.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02055.html 
(awk)

http://www.democritos.it/pipermail/xcrysden/2015-September/001731.html
http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html

Though, I don't see why you couldn't automate it yourself either using 
a job script (e.g., by adding the "cat case.outputso_1* > 
case.output1up" to it), by writing your own script (e.g., bash script 
containing your run[sp]_lapw and "cat case.outputso_1* > 
case.output1up" commands), or by modifying the WIEN2k source code.


On 8/18/2018 5:07 AM, pluto wrote:

Dear All, dear Prof. Blaha,

I used SUPWF in case.in1c to limit the size of output files.

Then I used:

x lapw1 -band -up -p -c
x lapw1 -band -dn -p -c
x lapwso -up -p -c

There are no errors, but lapwso does not seem to calculate 
eigenvalues.


I use 4 parallel cores, so I have 4 output files. Output files without 
SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, 
same for dn).  But SOC output files (outputso_1 to 4) do not contain 
any eigenvalues, and I don't see any other output files.


Am I doing something wrong? Manual in Table 4.3 says that lapwso needs 
vector files, which are of course missing here. Is there a way out?


Also, is there a way to automatically "glue" output files to have just 
one large output file?


Best,
Lukasz



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--
Dr. Lukasz Plucinski
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Re: [Wien] Dense mesh calculation

2018-08-18 Thread Gavin Abo 

From WIEN2k 18.2 UG page 126:

WFFIL: standard option, writes wave functions to file case.vector 
(needed in lapw2)
SUPWF: suppresses wave function calculation (faster for testing 
eigenvalues only)
WFPRI: prints eigenvectors to case.output1 and writes case.vector 
(produces long outputs!)


With SUPWF from above, it looks like case.vector* files are not written 
by lapw1 unless WFFIL or WFPRI are used instead.  Since Table 4.3 shows 
case.vector* files are required for lapwso, it may be that you cannot 
workaround not using them.


As far as I know, there is no built in WIEN2k program to combine the 
.output* files.  That is why the multiple recent and past posts about 
it, such as:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17829.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00508.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02057.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02055.html 
(awk)

http://www.democritos.it/pipermail/xcrysden/2015-September/001731.html
http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html

Though, I don't see why you couldn't automate it yourself either using a 
job script (e.g., by adding the "cat case.outputso_1* > case.output1up" 
to it), by writing your own script (e.g., bash script containing your 
run[sp]_lapw and "cat case.outputso_1* > case.output1up" commands), or 
by modifying the WIEN2k source code.


On 8/18/2018 5:07 AM, pluto wrote:

Dear All, dear Prof. Blaha,

I used SUPWF in case.in1c to limit the size of output files.

Then I used:

x lapw1 -band -up -p -c
x lapw1 -band -dn -p -c
x lapwso -up -p -c

There are no errors, but lapwso does not seem to calculate eigenvalues.

I use 4 parallel cores, so I have 4 output files. Output files without 
SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, 
same for dn).  But SOC output files (outputso_1 to 4) do not contain 
any eigenvalues, and I don't see any other output files.


Am I doing something wrong? Manual in Table 4.3 says that lapwso needs 
vector files, which are of course missing here. Is there a way out?


Also, is there a way to automatically "glue" output files to have just 
one large output file?


Best,
Lukasz
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Re: [Wien] Dense mesh calculation

2018-08-18 Thread pluto 

Dear All, dear Prof. Blaha,

I used SUPWF in case.in1c to limit the size of output files.

Then I used:

x lapw1 -band -up -p -c
x lapw1 -band -dn -p -c
x lapwso -up -p -c

There are no errors, but lapwso does not seem to calculate eigenvalues.

I use 4 parallel cores, so I have 4 output files. Output files without 
SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, same 
for dn).  But SOC output files (outputso_1 to 4) do not contain any 
eigenvalues, and I don't see any other output files.


Am I doing something wrong? Manual in Table 4.3 says that lapwso needs 
vector files, which are of course missing here. Is there a way out?


Also, is there a way to automatically "glue" output files to have just 
one large output file?


Best,
Lukasz




On 6/1/2018 3:39 PM, Peter Blaha wrote:
It seems that case.energy files (energyup/dn, energysoup) are not 
printed when using SUPWF option. Is that correct? Do I need to read 
eigenvalues from case.output files?


Yes.



I have another question:
Can I limit the energy range when calculating bands for dense k-point 
mesh (e.g. only get eigenvalues near the Fermi level)? Will it 
increase the speed per k-point?


Try it out for a few k-points. There is a substantial difference when 
using all eigenvalues against the commonly used 10-20 percent, but the 
improvement is probably small when reducing it "a bit". Definitely, 
some steps in the diagonalization are independent on the number of 
eigenvalues.





Regards,
Lukasz



On 5/15/2018 10:55 AM, Peter Blaha wrote:

You can avoid the vector file by an option in case.in1. See UG

On 05/15/2018 09:58 AM, Lukasz Plucinski wrote:

Dear All,

Could you let me know how to avoid saving huge vector files during 
dense mesh calculations? I am trying to do this for 
spin-polarized+SOC calculations. Perhaps someone could share a 
script that would only save eigenvalues?


Best,
Lukasz
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