Another comment (for my defense):
It will be clear that nobody is attacking... ;-)
Always check the UG as primary source of information !
In the sections lapw1 and run_lapw the correct behavior is described.
The -in1ef switch is never mentioned (it is an old, unsupported option)
Look into case.scf1, not into case.in1 !!!
Am 30.05.2013 08:56, schrieb Stefaan Cottenier:
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef
does not appear as switch, because this is the default behavior
anyway.
As I never noticed that, I explicitly tested this. And no, -in1
Another comment (for my defense):
Always check the UG as primary source of information !
In the sections lapw1 and run_lapw the correct behavior is described.
The -in1ef switch is never mentioned (it is an old, unsupported option)
The -in1new XX switch is still active and may be u
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef
does not appear as switch, because this is the default behavior
anyway.
As I never noticed that, I explicitly tested this. And no, -in1ef does
not seem to be the default behaviour in my installation:
cat $WIENROOT/VERSION
WIE
The default WIEN2k behavior of run_lapw does only ONE change to case.in1,
namely it puts the current E-fermi into this file. This is done already during
the previous
x lapw2 step.
The rest is done in lapw1:
All energy-parameters of 0.30 (in case.in1) are set automatically to EF-0.2
W
Dear Dr. Blaha, Dr. Cottenier,
In my cases with regard to heavy elements, my calculations invariably fails
at the SAME error (whatever ERROR started this thread of posts !!!) if I do
not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000)
The -in1ef switch VERY NICELY changes the line
I didn't check carefully, but is seems like run*_lapw scripts without
-in1ef use:
set in1new = 999
and with -in1ef use:
set in1new = -1
Does this make default -in1ef switch behavior in Wien2k 12.1 not work
correctly?
On 5/29/2013 8:33 AM, Peter Blaha wrote:
Yes, my doku is sloppy, but I d
Yes, my doku is sloppy, but I did NOT make a typo.
-in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef does
not appear as switch, because this is the default behavior anyway.
Therefore it has also been removed from the UG (but unfortunately not
from a faq-page).
-in1new XX
I guess that typos in these posts have caused some confusion. Peter, you
probably meant -in1new instead of -in1ef? Because what you describe
looks like the definition of -in1ef as it is found in the update list:
"VERSION_09.2: 29.9.2009
SRC: various fixes and improvements for the followi
On 05/28/2013 05:32 PM, Peter Blaha wrote:
The default value 0.30 has to be changed. Use the –in1ef switch in
runsp_lapw
This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT
recommend -in1ef anymore. Any 0.30 will be automatically adjusted to
EF-0.2 Ry.
I think that the FAQ
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram
sreenivasa reddy
*Sent:* Tuesday, May 28, 2013 5:46 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Problem in SO calculation
Dear Ghosh,
These are my case.in1 and case.inso files
case.in1:
WFFIL EF=.01061 (WFFIL
lt;
>> ssgh...@igcar.gov.in>
>> > wrote:
>> >>
>> >> The default value 0.30 has to be changed. Use the –in1ef switch in
>> >> runsp_lapw
>> >>
>> >>
>> >>
>> >>
>> >>
>> >>
in>
> > wrote:
> >>
> >> The default value 0.30 has to be changed. Use the –in1ef switch in
> >> runsp_lapw
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >> From: wien-boun...@zeus.theochem.tuwien.ac.at
> >> [mailto
ailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram
>> sreenivasa reddy
>> Sent: Tuesday, May 28, 2013 5:46 PM
>>
>>
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Problem in SO calculation
>>
>>
>>
>> Dear Gh
wien.ac.at] *On Behalf Of *Peram sreenivasa
> reddy
> *Sent:* Tuesday, May 28, 2013 5:46 PM
>
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in SO calculation
>
> ** **
>
> Dear Ghosh,
>
> These are my case.in1 and case.inso file
Subject: Re: [Wien] Problem in SO calculation
Dear Ghosh,
These are my case.in1 and case.inso files
case.in1:
WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF)
9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0
>
> *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto:
> wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa
> reddy
> *Sent:* Tuesday, May 28, 2013 5:33 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in SO calculation
>
] Problem in SO calculation
Dear Ghosh and Stefaan,
Thank you very much for your replay. I completed SO for non magnetic case.
Now i want to run SO in magnetic case. This error came while running in
Magnetic case.
Dear Ghosh sir, I tried your commands. Still same error is coming.
On Tue, May
Dear Ghosh and Stefaan,
Thank you very much for your replay. I completed SO for non magnetic case.
Now i want to run SO in magnetic case. This error came while running in
Magnetic case.
Dear Ghosh sir, I tried your commands. Still same error is coming.
On Tue, May 28, 2013 at 5:19 PM, Stefaan C
See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html
Stefaan
I got error like below while running SO calculation.
Can i know how to rectify it.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
___
Wien mai
Behalf Of Peram
sreenivasa reddy
Sent: Tuesday, May 28, 2013 5:15 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem in SO calculation
Dear users,
I got error like below while running SO calculation. Can i
know how to rectify it.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO
Dear users,
I got error like below while running SO calculation. Can i
know how to rectify it.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
Thank you in advance...
___
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