[Wien] EFERMI OUT OF ENERGY RANGE

Dear respected wien2k user and Peter Blaha: When I used the setrmt and E(core)=-8.0, and set the number of k-point to 5, the scf converged without problem . But the E(p) in the .scf2 of the first Al have big difference(2) with that of the other Al. When the number of

[Wien] Parallel Options

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[Wien] x xspec runtime error

It should not happen ! Which compiler are you using ? Again one of the very new ifort 12.1 versions ?? (See ifort bugs in previous emails) The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX),

[Wien] indmc

Hi, All, How to generate case.indmc? Is it the the same as case.indm? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110907/b025d354/attachment.htm

[Wien] x xspec runtime error

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[Wien] EFERMI OUT OF ENERGY RANGE

This is almost certainly something that has been fixed in the current release. On Tue, Sep 6, 2011 at 6:46 PM, Jinjan Ren ren at uni-muenster.de wrote: Dear respected wien2k user and Peter Blaha: ? ? ?When I used the setrmt and E(core)=-8.0, and set the number of k-point ? ? ?to 5, the scf

[Wien] Parallel Options

Personally I think the script mpiutil is a bit more flexible (at the bottom of http://www.wien2k.at/reg_user/unsupported/) and will cure your problems, although I am a bit biased. 2011/9/7 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in: Dear Wien2k users, We have compiled Wien2k_11.1 with the