[Wien] Problem with Energy Separation in LAPW2

Dear All, I am trying to run a supercell calculation of transition metals in a Laves AB2 type phase. The supercell contains 96 atoms and one atom of type B doped onto the site of an A atom. My calculation is repeatedly failing in LAPW2 and the stderr shows a QTL-B error. My case.scf2 looks lik

[Wien] [Wien2k] [Wien2k users] f elements

Dear Wien2k users Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in running lstart and rkmax as 8.0 in the input file In case, the DOS does not match even when scf converges, what is the first change we have to make in the input files? What are the variables to look f

[Wien] [Wien2k] [Wien2k users] Format in .in1 file

When we are running lstart -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, December 07, 2009 7:35 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k] [Wien2k users]

[Wien] problem when including spin-orbit

Dear Prof. Blaha and Wien Users, I am doing a spin-polarised calculation including spin-orbit. The GGA calculation I run first goes through without any problems, the results were saved then, when I try to execute ?initso_lapw? and was asked ?Do you have a spinpolarized case (and want to run s

[Wien] Segmentation fault in pairhess with constrains

Dear Laurence, thank you for the reply. I downloaded the most recent version of pairhess and compared to that I used with 'diff' command. I did not find any differences except for the compiler options. Anyway, I recompiled the just downloaded pairhess with the options suggested and tried it. Th

[Wien] Segmentation fault in pairhess with constrains

I know this bug and I believe it has been cured in the version that is on the web -- please download just pairhess from the web page (I am currently on travel so cannot do this simply). 2009/12/8 Oleg Rubel : > Dear Wien2k Users and Developers, > > I attempt to model a cleaved surface of trigonal

[Wien] Segmentation fault in pairhess with constrains

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