The error message indicates that you should include one more option to
your LAPW2 calculation (-so). It seems that you did a spin-orbit
calculation before.
Thus the correct command should be (at least):
x lapw2 -qtl -c -p -so
And if you did a spin polarized calculation, you should also include
at zeus.theochem.tuwien.ac.at
*Sent:* Monday, April 9, 2012 10:45 PM
*Subject:* Re: [Wien] Fw: plz help required
The error message indicates that you should include one more option to
your LAPW2 calculation (-so). It seems that you did a spin-orbit
calculation before.
Thus the correct command
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, April 9, 2012 11:02 PM
Subject: Re: [Wien] Fw: plz help required
Could you copy and paste the :log file?
Regards
Xavier
*From:* Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Monday, April 9, 2012 11:02 PM
*Subject:* Re: [Wien] Fw: plz help required
Could you copy and paste the :log file?
Regards
Xavier
On 04
*Sent:* Monday, April 9, 2012 11:02 PM
*Subject:* Re: [Wien] Fw: plz help required
Could you copy and paste the :log file?
Regards
Xavier
On 04/10/2012 07:58 AM, arqum hashmi wrote:
Thanks a lot Sir Xavier,
but i mentioned before that i am doing non spin polarized calculation
so why
Dear Sir Xavier,
i? am very grateful for you guidance to sort out? the problem.
may be it happened but i don't think so because i have 5 more different
structure like this and all giving the same problem.
Anyway,? when i typed the x lapw2 -p -qtl -c. i t gives this error.
hashumi at
-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, April 9, 2012 11:29 PM
Subject: Re: [Wien] Fw: plz help required
My feeling is that you should clean your directory first and restart from the
SCF that you have previously saved.
Indeed, you have realized
Dear wien 2k users ,
i am doing non spin polarized calculation and i want to calculate partial
charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option
calculate partial charges it gives this error.
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI -
Arqum hashmi
From: Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, April 9, 2012 10:45 PM
Subject: Re: [Wien] Fw: plz help required
The error message indicates that you should
9 matches
Mail list logo
