Re: [Wien] Regarding Band structure error

2019-06-03 Thread Peter Blaha
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

Re: [Wien] Regarding Band structure error

2019-06-03 Thread Gavin Abo
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

[Wien] Regarding Band structure error

2019-06-03 Thread Arvind Kumar
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

Re: [Wien] Regarding band structure

2013-09-16 Thread Lyudmila Dobysheva
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

Re: [Wien] Regarding band structure

2013-09-11 Thread Lyudmila Dobysheva
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

Re: [Wien] Regarding band structure

2013-09-11 Thread sikandar azam
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

2013-09-11 Thread Peter Blaha
:* 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

Re: [Wien] Regarding band structure

2013-09-11 Thread sikandar azam
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Yasir Ali
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Peter Blaha
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

Re: [Wien] Regarding band structure

2013-09-10 Thread foyevtsova
; 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 ? >

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Gavin Abo
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

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Oleg Rubel
% 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

Re: [Wien] Regarding band structure

2013-09-10 Thread Oleg Rubel
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

[Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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