[Wien] Regarding Bandstructure
Dear All
I have problem in calculating the band structure, so i saw this email on the
wien2k site
Thank you very much for this report and the analysis. It will be updated in the
next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas:
Hey everyone, I've bee having an issue with plotting the bandstructure of
large supercells with SOC, as can also be found in the Mailingslist for
several cases. The error that occurs is as follows number of k-points
read in case.vector= (something) forrtl: severe (174): SIGSEGV, segmentation
fault occurred I noticed that this only occurs when systems with a large
number of bands are used, so I looked into spagh.f and found this:
-
! !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST !
NUMBER OF EIGENVALUES ! 200 continue nu_min=999 write(*,*) 'number of
k-points read in case.vector=',n_kpt do 205 j=1,n_kpt if
(n_ene(j).lt.nu_min) then nu_min=n_ene(j) k_min=j endif 205 continue
write(6,*) 'smallest number eigenvalues at k=',k_min,' (',
k_name(k_min),')' write(6,*) ' =',nu_min
-
Since the program stops at this point and the number of bands in my case
(heavy atoms) is larger than 999, I increased it to 1500 and now it works.
The bandstructure looks good aswell, so I think this number should be higher
than 999. Best, Lukas Muechler
But in my calculations i couldn't find thisspagh.f file. So please can some one
help me that how i can reach to this file.
Regard
Sikander___
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Re: [Wien] Regarding Bandstructure
Hello sikander,
It's not a configuration file but a source code file, the can be found
at $WIENROOT/SRC_spaghetti/spag.f
I see that in wien2k 13 it's been updated to 9. If you change it
you'll have to recompile spaghetti.
Regards,
Michael Sluydts
sikandar azam schreef op 25/02/2014 10:02:
Dear All
I have problem in calculating the band structure, so i saw this email
on the wien2k site
Thank you very much for this report and the analysis.
It will be updated in the next version of WIEN2k.
Am 16.01.2012 18:30, schrieb Muechler, Lukas:
/ Hey everyone,
//
// I've bee having an issue with plotting the bandstructure of large
supercells with SOC, as can also be found in the Mailingslist for several cases.
//
// The error that occurs is as follows
//
// number of k-points read in case.vector= (something)
// forrtl: severe (174): SIGSEGV, segmentation fault occurred
//
// I noticed that this only occurs when systems with a large number of bands
are used, so I looked intospagh.f and found this:
//
-
// !
// !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST
// ! NUMBER OF EIGENVALUES
// !
//200 continue
// nu_min=999
// write(*,*) 'number of k-points read in case.vector=',n_kpt
// do 205 j=1,n_kpt
//if (n_ene(j).lt.nu_min) then
// nu_min=n_ene(j)
// k_min=j
//endif
//205 continue
// write(6,*) 'smallest number eigenvalues at k=',k_min,' (',
// k_name(k_min),')'
// write(6,*) ' =',nu_min
//
-
//
// Since the program stops at this point and the number of bands in my case
(heavy atoms) is larger than 999, I increased it to 1500 and now it works.
// The bandstructure looks good aswell, so I think this number should be
higher than 999.
//
// Best,
//
// Lukas Muechler/
/
/
/
/
But in my calculations i couldn't find this/ /spagh.f file.So please can some
one help me that how i can reach to this file.
Regard
Sikander
___
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___
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[Wien] optimization atomic positions
Hello everybody, I want to ask about the optimization of atomic positions, How to do it Thank you so much Best regards M. Hadjab ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] optimization atomic positions
I want to ask about the optimization of atomic positions, How to do it See the usersguide, Sec. 5.3.2. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Interstitial doping
Thanks a lot! Now the problem solved. I did not change the nonequivalent atoms after adding an atom manually, thought it would change atomatically. After doing this, the symmetry complains no error again. Thanks again for your kind help! 2014-2-25 下午3:41于 Stefaan Cottenier stefaan.cotten...@ugent.be写道： How to do interstitial doping calculations in WIEN2K?there is no introduction in UG and little information in mailinglist. I tried to do the interstitial doping by adding an atom through structgen, when sgroup, the original symmetry is broken, and the space group turns to be 1p1, and the x symmetry implies:error, negative position in rstruct. First you decide on the original undoped (super)cell you want to use. Then figure out at which coordinates the dopant should be in that cell. Next, either insert that position manually (increase the number of inequivalent atoms atoms (line 3) by one, and add the entire block with position info etc. for the extra atom), or use makestruct_lapw to generate the entire (super)cell again from scratch, with the impurity. sgroup will indeed break the symmetry, that is normal. Accept its proposal, and symmetry will not complain afterwards. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/ wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
