[Wien] error in parallel lapw2

[tran at theochem.tuwien.ac.at]

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