[Wien] Problems with lapw1

Hi Luiz, I guess a simple solution for this is to add the following -Bstatic -static to LDFLAGS when you set up the compilation options use siteconfig_lapw. This will ensure that statically linked executables are generated. Hong Luiz Cl?udio Carvalho wrote: > Dear all, > > I am with a

[Wien] One further modification for lattices that have inversion symmetry???

Dear WIEN2k users: I'm writing a program for extarcting the wave functions. I have a question about the data in case.output1 . I read in Singh's book that "One Further modification is needed when using local orbital extension for lattices that have inversion symmetry. In this case the origin is

[Wien] Problems with lapw1

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[Wien] lstart stops with "NSTOP= 362 FOR THE ORBITAL 2S"

Are you using a VERY small RMT ??? Eventually your radial mesh is insufficient and you need to extend it outside spheres (changing some parameters in SRC_lstart and SRC_dstart) zhs064 schrieb: > Dear all, > > > I'd like to perform calculations on a very dense form of Li using PBE. > Si

[Wien] error in lapw1 at cycle4

Probably due to the-in1new 3 switch Continue with -in1orig; but try to identify the problem by inspecting case.in1 (probably the energies of a LO and APW for the same l are too close). This error can also occur, when your struct file is "wrong" (specifying 2 atoms at the same position, w

[Wien] wien2k 08 version troubles

You specified a wrong SCRATCH variable during "userconfig". Check in uplapw1.def (or lapw1.def) the line with ...vector It has an illegal path. Edit your .bashrc /.cshrc file and set it properly ( probably to ./ and not to / ) Igor Djerdj schrieb: > Dear all, > Recently we installed the