The error says: end of file of /home/arvind/arvind.in1c
You should NEVER do calculations in your home-directory.
When you make a new session in w2web, you MUST always also create a
directory and change into it.
When you create the next new session and you use again your
home-directory, it
That in1c error should be due to a previously reported bug in version
17.1 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17353.html
]. Since using the fixed band.pl and scf.pl files in the mailing list
archive will not fix all the other problems with 17.1, I recommend that
Dear Sir,
I am running Wien2K 17.1 in my laptop (configured with ubuntu
18.4 with RAM 16GB). I am facing following error in band structure with all
the compounds.
Commandline: *x lapw1 -band *
Program input is: *""*
forrtl: severe (24): end-of-file during read, unit 5, file
/home/arvi
12.09.2013 16:27, sikandar azam wrote:
> please sir find the files in the attachment which you asked from
Dear Sikander,
I do not see anything bad in your files except compexity, and I obtained
a spaghetti's figure with success (without scf cycle). A suspicious
place in your letters is number
11.09.2013 14:33, sikandar azam пишет:
I checked the the case.scfi and i have 28 eigen valves. And the number
of selected k-points 252. and dear sir Arshad i didn't run in the parallal.
Earlier there was Nk=251:
> >> number of k-points read in case.vector=251
> >>for
Sent: Wednesday, September 11, 2013 10:16 AM
Subject: Re: [Wien] Regarding band structure
Did you read the previous post as mentioned by Gavin Abo ???
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html
Which version of WIEN2k are you using (cat $WIENROOT/VERSION) ??
look
:* Re: [Wien] Regarding band structure
I do not know the reason but it may work.
Instead of giving command "*x spaghetti -c*" give only**"*x
spaghetti*".I assume this will work as it have worked for me many times.*
*
Regards:
Yasir Ali
Scientific Officer
NINVAST
NCP
Dear Yasir Ali
I already used both the commands 4 times i used x spaghetti and 2 times x
spaghetti -c
From: Yasir Ali
To: A Mailing list for WIEN2k users
Sent: Wednesday, September 11, 2013 6:21 AM
Subject: Re: [Wien] Regarding band structure
I do not
Islamabad Pakistan
From: Gavin Abo
To: A Mailing list for WIEN2k users
Sent: Tuesday, September 10, 2013 10:03 PM
Subject: Re: [Wien] Regarding band structure
Your approach is correct. I do not see anything wrong. When I run "x
spaghetti", this is what I
aghetti.def failed
*From:* Oleg Rubel
*To:* A Mailing list for WIEN2k users
*Sent:* Tuesday, September 10, 2013 5:28 PM
*Subject:* Re: [Wien] Regarding band structure
Did you run "x lapw1 -band" before? If not
; Sent: Tuesday, September 10, 2013 6:43 PM
> Subject: Re: [Wien] Regarding band structure
>
>
>
>> And after that i edited the
>> edit.case.insp
>
> What did you do at this step ?
>
> Did your replace the "xxx" by your actual fermi energy ?
>
Dear sir Peter Blaha
Yes sir i change the "x" by the fermi energy.
with regards
sikander
From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Tuesday, September 10, 2013 6:43 PM
Subject: Re: [Wien] Regarding band structure
> And
Your approach is correct. I do not see anything wrong. When I run "x
spaghetti", this is what I see
SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 51
SPAGH END
0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w
I am curious, why don't you have the 1s
13 6:03 PM
Subject: Re: [Wien] Regarding band structure
Your approach is correct. I do not see anything wrong. When I run "x
spaghetti", this is what I see
SPAGH: Read band energy from case.output1 number of k-points read in
case.vector= 51
SPAGH END
0.043u 0.026s 0:00.07
ber 10, 2013 5:28 PM
Subject: Re: [Wien] Regarding band structure
Did you run "x lapw1 -band" before? If not, the reason can be a mismatch
between your k-list and the vector file.
I do not want to discourage you, but the band structure for large sells
(supercells) does not look very
% 0+0k 0+0io 12pf+0w
> error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed
>
>
> --
> *From:* Oleg Rubel
> *To:* A Mailing list for WIEN2k users
> *Sent:* Tuesday, September 10, 2013 5:28 PM
> *Subject:* Re: [Wien] Regarding
Did you run "x lapw1 -band" before? If not, the reason can be a mismatch
between your k-list and the vector file.
I do not want to discourage you, but the band structure for large sells
(supercells) does not look very pretty. The density of states (especially
PDOS) can be more informative.
Oleg
Hello all
I am facing the problem in plotting the band structure, especially for big
compounds like biological compounds.
I get this problem
Commandline: x spaghetti -c
Program input is: ""
number of k-points read in case.vector= 251
forrtl: severe (174): SIGSEGV, segmentation fault occ
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