[Wien] error in parallel lapw2

[tran at theochem.tuwien.ac.at]

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 <jayanganir at yahoo.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "Wien at zeus.theochem.tuwien.ac.at" <Wien at 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
>
>