Re: [Wien] (no subject)

2014-08-29 Thread Gavin Abo
Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst The commands are given in section "4.5.4 Antiferromagnetic (AFM) calculations" of the Wien2k 13.1 usersguide [ http://www.wien2k.at/reg_user/te

Re: [Wien] (no subject)

2014-08-29 Thread Fecher, Gerhard
Please set-up youre e-mail programm that it does not send the same e-mail mor than one time Thank you very much Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

[Wien] (no subject)

2014-08-29 Thread kalsoom Khan
Dear All Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst but when i give the command runafm_lapw -p -orb -ec 0.1 stop error case.inclmcopy files not found. please guide me where is the problem

[Wien] (no subject)

2014-08-29 Thread kalsoom Khan
Dear All Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst but when i give the command runafm_lapw -p -orb -ec 0.1 stop error case.inclmcopy files not found. please guide me where is the problem

Re: [Wien] force optimization with MSR1a

2014-08-29 Thread shamik chakrabarti
Dear wien2k users, Please disregard my earlier mails. After the 85th iterations at which MSR1a has been changed to MSR1 the updated SCF file is showing very small forces (:FR) < 2 mRy/a.u. per atom. Everything is going smoothly now. Thank you for your kind attentions. with regards,

Re: [Wien] force optimization with MSR1a

2014-08-29 Thread shamik chakrabarti
Dear Prof. Blaha Sir & wien2k users, In continuation with previous mails I want to further inform that after 85 iterations energy is already converged & the display is saying that MSR1a in case.inm has been changed to MSR1 and that the process will only conv

[Wien] (no subject)

2014-08-29 Thread sikandar azam
Dear All please help me I am making the supercell, when i give x supercell command then i get this problem Filename of struct file: case.struct Fatal Error occured: Unknown lattice type: CYZ Program terminated. 0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w with regards sikander

Re: [Wien] problem with eece

2014-08-29 Thread tran
Hi, For the DOS calculation it is without -eece option: x lapw2 -up -so -qtl F. Tran On Fri, 29 Aug 2014, Hemza Kouarta wrote: Hi, i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my calculation is fine and converged,but when i do : " x lapw2 -up -so -eece -qtl "   to calculate