[Wien] mbj error

[McDermott Eamon John Gordon]

Then the problem is exactly as Tomas has described it. If lapw1 is searching for a .vsp file (and not .vspup/.vspdn) then you are running 'run_lapw' when you have initialized for a spin-polarized case.

I agree that you should re-start your calculation from a clean directory with only the struct file, and make sure to use 'runsp_lapw' if starting your SCF cycle from the command line.

Regards,

--
Eamon McDermott
PhD student
Institute for Materials Chemistry,
TU Wien
eamon.mcdermott at tuwien.ac.at<mailto:eamon.mcdermott at tuwien.ac.at>

On 2013-08-01, at 8:57 PM, "mourad boujnah" <boujnah.mourad at gmail.com<mailto:boujnah.mourad at gmail.com>> wrote:

Dear Gavin and Tomas,

this is the error in lapw1.error
Error in LAPW1
 'INILPW' - can't open unit:  18
 'INILPW' -        filename: ZrO2-Fe.vsp
 'INILPW' -          status: old          form: formatted
 'LAPW1' - INILPW aborted unsuccessfully.

and this calculation with spin polarized


2013/8/1 Tomas Kana <kana at seznam.cz<mailto:kana at seznam.cz>>

Dear Mourad Boujnah,

Just a guess: Do you perform a non-magnetic or a spin polarized calculation?

(in your directory you have Ferro-dos)

If you initialized your structure as spin-polarized, you should use runsp_lapw instead of run_lapw

If this is really the cause of your problem, I would erase everything except struct file

and initialize again and then run runsp_lapw

Tomas


---------- Původní zpráva ----------
Od: mourad boujnah <boujnah.mourad at gmail.com<mailto:boujnah.mourad at gmail.com>>
Datum: 1. 8. 2013
Předmět: [Wien] mbj error

Dear Wien2k Users,

I am using Wien2k 13 version and i am performing mBj calculations.
In the firt step when I give the command
run_lapw -i 1 -NI
The following error appeared.
oujnah at boujnah:~/WIEN2k/Boujnah/TM-ZrO2/Ferro-dos/ZrO2-Fe$ run_lapw -i 1 -NI
hup: Command not found.
 LAPW0 END
LAPW1 - Error

>   stop error
Please can you help me to overcome this problem .?

Cordialy

--
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: +212 677316706
Email: boujnah.mourad at gmail.com<mailto:boujnah.mourad at gmail.com>
"Research is to see what everybody else has seen, and to think what nobody else has thought"

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--
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: +212 677316706
Email: boujnah.mourad at gmail.com<mailto:boujnah.mourad at gmail.com>
"Research is to see what everybody else has seen, and to think what nobody else has thought"
_______________________________________________
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