Dear Prof. Blaha, dear All,
Thank you for your comments!
/SCRATCH directories on the older cluster that I am using are usually
quite full (in some cases perhaps can be solved by writing some emails
asking people to delete old stuff). New harddisk solution is considered,
hopefully will be
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
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
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
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.
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
Dear Prof. Blaha, dear All,
Thank you for your answer.
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?
I have another question:
Can I limit the energy range when
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
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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