I don't know what is the problem. Restart again
in a new directory. Note that "x lapw2 ..." is necessary
only for band character plotting.
On Sunday 2019-03-24 05:55, jayangani ranasinghe wrote:
Date: Sun, 24 Mar 2019 05:55:54
From: jayangani ranasinghe <jayanga...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] error in parallel lapw2
Dear Dr. Tran
Thank you very much for your comment. I tried that. But I am still getting the
same error. I noticed from the interface that x lapwso needs -UP switch too.
However I tried as you said without UP switch also. Both the cases failed with
the same error. Below is what I have done.
Sat Mar 23 19:13:58 EDT 2019> (x) lapw1 -band -up -p
Sat Mar 23 19:20:50 EDT 2019> (x) lapw1 -band -dn -p
Sat Mar 23 19:27:36 EDT 2019> (x) lapwso -up -orb -p
Sat Mar 23 20:24:47 EDT 2019> (x) lapw2 -p -qtl -band -so -up
Last step failed ,
Error in case.output2up (- header):
Running LAPW2 in single processor mode
Modus: QTL
no read error
RECPR LIST: NOFI
uplapw2.def
10,'/scratch/U-SO.vectorsoup', 'unknown','unformatted',9000
Can you please notice any other possible reason for this ?
Thank you
On Saturday, 23 March 2019, 11:12:20 am GMT-6, <t...@theochem.tuwien.ac.at>
wrote:
Hi,
1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p
2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p
FT
On Saturday 2019-03-23 17:58, jayangani ranasinghe wrote:
Date: Sat, 23 Mar 2019 17:58:18
From: jayangani ranasinghe <jayanga...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] error in parallel lapw2
Dear developers and users.
I have completed a scf calculation with hubbard U and SOC included using wien2k
18.2. I want to do bandstructure calculation now. I am doing these calculation
as batch job submission to a remote computer. I have completed my scf in a
parallel calculation.
In the bandstructure calculation I am getting error at lapw2 run. I saw at the
beginning of case.output2up that it says " Running LAPW2 in single processor
mode" which is the reason to crash. But I have put "-p" switch in my command.
Bellow is the steps I tried. First two commands completed without error. But I
cannot figure out why lapw2 do not go to parallel mode.
x lapw1 -band -orb -up -p
x lapw1 -band -orb -dn -p
x lapw2 -qtl -band -up -p -so
Can you please let me know how to solve this issue
Thank you
Inoka
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