Hi David,
This kind of things happen to me when I do "tar -zcf" to archive/zip the
working directory and move across different machines.
It does not occur if I simply do "cp -r" or "scp -r" with the
unzipped/unarchived working directory.
When the file 031 or 032 appears, I simply remove it and r
Has anyone encountered (and perhaps fixed) an error in lapw2? I am running a
spin polarized calculation, spin-orbit included, for Fe5Ce. The scf run worked
fine and I get converged results. However, when I then go to run a single
cycle (to get orbital moments), I get the following error. It s
Sir,
I have removed case.dmatup & dn...both the files...but this time it get
stucked at lapw1 with a message ...
lapw1c uplapw1.def failed with error message in error file "error in
lapw1"
On 11 Apr 2014 12:51, "Peter Blaha" wrote:
> x lapdwm -dn -c# I hope, these are just typos and
When you use the structeditor (generation of structure) and befor you
save the structure, there is a "line" saying: "set your sphere sizes"
(do it at least once).
PS: If you are a beginner with wie2k and you start with this structure -
good luck.
You need probably some big cluster (with mayb
Dear,
Soryy to trouble you. I have trouble in choosing proper RMT parameters
of Au38(SCH3) system. the structure of Au38(SCH3) has been attached. I hope
that you could help me with it. Thank you very much.
ps: I use the w2web to run init_lapw, and the default value of RMT is 2 for 4
ato
x lapdwm -dn -c# I hope, these are just typos and you ran the
correct command. (lapwdm)
Again, you have to look into all files/messages created by such a step.
It is impossible that the dmatdn file is empty WITHOUT any informative
message.
Eventually, you do not have case.vectordn any
Sir,
I have checked case.dmatup and case.dmatdn.case.dmatup is written
while case.dmatdn empty*& also case.dmatdn_old is also empty as the
problem occured at the first iteration when we restarted the calculation
after a crash.however the calculation was restarted as that crash occu
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