[Wien] error in lapw1

Respected sir I am trying to run the example of TiC as per the manual in wien2k 10.1. When I try to optimize the structure i am getting the following error Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 kindly help me Regards and

[Wien] WARNING IN Commandline: x lstart

=0.0001. Sir, May I request you to give any idea to resolve this warning. Sir, I am new User of wien2k so please don't mind for any inconvenience. Sir,I am waiting for your reply. With warm Regards And Thanks Sanjay On Wed, Jun 16, 2010 at 11:51 AM, JUPHY SANJAY wrote: > Respected

[Wien] WARNING IN Commandline: x lstart

Respected Prof. P. Blaha Sir & All wien2k users, Today when I was doing calculation I found flowing warning in Commandline: *x lstart * Program input is: *"11 -6.0 "* SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen

[Wien] Problem After Userconfig

Respected Dr. Martin Kroeker, & all wien2k users As you told run again siteconfig but I already run sitconfig two times.But Problem are not resolving.Sir may I request you to give me any other idea to resolve this problem.Sir, I will be very grateful to you. Thanks and Regards SANJAY KUMAR SINGH

[Wien] Problem After Userconfig

Respected Prof. P.Blaha Sir & All wien2k Users I installed wien2k latest version 10.1 with Intel fortan compiler 11.1.072 and mkl 10.0.5.025. last compilation message are given bellow ifort -c -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xP getlattype.f ifort -c -FR -mp1 -w -prec_div

[Wien] Distortion in Band Structure

Respected Prof. P. Blaha Sir, First of all I am very grateful for your response. Sir,I choose RKmax for LaAs is 7.0 and RMTs are 2.39 for both. When I changed RKmax (on your suggestion) then I got correct band structure. Thank you once again. ** *With kind Regards * -- SANJAY KUMAR SINGH. Research

[Wien] Distortion in Band structure

Respected Prof. P. Blha and all wien2k users, Sir, When I am plotting band structure of lanthanum arsenide. We found fluctuations above the Fermi level.The band structure are attached with this mail.Sir, I am not able to find the solution for the above problem.Sir, may I requester you to kindly he

[Wien] Band structure not seen

Respected Prof. P.Blha, Dr.Robert & Dear all wien user, First of all I am very grateful to you for your kind guideline for my problem error in vorb. Now it is cleare. But Sir now another problem is creating in last step when I want to find bandstucture. when I try to plot band structure the fo

[Wien] Band structure not seen

SANJAY Hi, in inorb you ask for 2 atoms (natorb), and in indm have set only one atom. Robert On Sunday 13 December 2009, JUPHY SANJAY wrote: >* Respectecd Prof. P.Balha, *>* Sir, *>* I am doing LDA+U calculation. My case.inorb file is *>* 1 2 0 nmod, natorb, ipr *>* PRATT 1.0

[Wien] Errore in Vorb

Respectecd Prof. P.Balha, Sir, I am doing LDA+U calculation. My case.inorb file is 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM

[Wien] Problem while running the SCF cycle

Respected sir, while running the example run of TIC,we have face the problem with -- SANJAY KUMAR SINGH. Research Scholar. Condensed Matter Theory Group. School Of Studies In Physics. Jiwaji University. Gwalior (M.P)? 474 011. India. -- next part -- An HTML attachment was