[Wien] LaCo03 and Exact-exchange and Hybrid functionals for correlated electrons; and so problem

ations. When performing x > symmetso -up command I got following error (without SO I do not get this > error). > ERROR: negative position in rstruc. Please report > 0.1u 0.1s 0:00.23 104.3% 0+0k 0+8800io 0pf+0w > > I already did changes in code and recompiled as recommended h

[Wien] StructGen

p $WIENROOT/SRC_templates/case.struct $CASE.struct || touch $CASE.struct ); (notice the double-pipe OR || operator which creates the empty file if the file copy operation fails). Best regards, Dan Maftei. Dr. Igor Chaplygin wrote: > Dear Dr. Maftei, > > I followed your advise ("create

[Wien] StructGen

uct" (either in terminal or in the w2web provided "command line"). You'll end up with an empty structure which can be edited further using StructGen (use "edit STRUCT file"). Regards, Dan Maftei. Dr. Igor Chaplygin wrote: > Dear Wien2k users, > > I am

[Wien] QTL after parallel SCF

set SCRATCH in your terminal to ./ and rerun lapw1, or just cp the > vectores from remote nodes to > local node. The just run lapw2 -qtl Look at the uplapw2.def not > upqtl.def > > regards > > Robert > > On Monday 16 June 2008 10:42:22 Dan Maftei wrote: > >

[Wien] QTL after parallel SCF

fers to case.vectorup and case.vectordn instead of (I guess) case.vectorup_* and case.vectordn_*. Should I combine the case.vectorup_*/case.vectordn_* stored on $SCRATCH dir of the nodes into 2 coresponding vector files tor each spin, in order to compute the DOS? If so, how to do that? Regard