/attachments/20120212/e1bf09c2/attachment.htm
Hello all,
Recently I installed BoltzTraP to calculate the transport values of
CaIrSi3, but I encountered the following message at the end of
case.outputtrans and cannot get the transport properties:
== End WIEN interface ===
Input file read successfully
Sorry for having a mistake with the title of the latest mail,
Recently I installed BoltzTraP to calculate the transport values of
CaIrSi3, but I encountered the following message at the end of
case.outputtrans and cannot get the transport properties:
== End WIEN interface
The -in1ef switch does not add any LOs by itself. Actually, it is
the default behavior anyway, although using this switch will rewrite
case.in1, the results are identical to the defaults (since 0.3 will be
replaced by EF-0.2 automatically).
In the Cs case, you can use-in1new 1and
mBJ and SO should work.
The messages
'LAPW0' - case.grr file not present, which is requred for mBJ
and
forrtl: severe (64): input conversion error, unit 11, file
/home//lapw/NiO-test4/NiO-test4.r2v
comes probably because you did not do all mBJ initialization steps
properly as specified in
You seem to use a 32 bit installation of the compiler/mkl. Why ???
I've no experience with 32 bit, but I suggest to use the 64 bit version.
Or did you really install a 32 bit Linux on your I5 processor machine ??
Am 10.02.2012 05:04, schrieb Madhav Ghimire:
Dear wien users,
First of all I
You may have to adopt a few lines in the scripts or rename some scripts.
i) do you see a w2web-job file in your working dir with a proper content ?
ii) the unmodified qsub-wienjob_lapw contains
cp $WIENROOT/qsub-job0_lapw job2
but $WIENROOT/qsub-job0_lapw does not exist. Instead I have
The -in1ef switch does not add any LOs by itself. Actually, it is the
default behavior anyway, although using this switch will rewrite
case.in1, the results are identical to the defaults (since 0.3 will be
replaced by EF-0.2 automatically).
In the Cs case, you can use -in1new 1 and this
The answer is always yes (but that might not help too much).
Please check previous postings, at least some of them could be helpful
for you.
Am 09.02.2012 03:45, schrieb arqum hashmi:
Thanks Prof Blaha and all Users,
i am very thankful to you for explain this thing. if you give me the
answer
mBJ is too weak to act sufficiently on the localized 4f states.
So most likely mBJ + U gives the better solution, but probably the U
should be smaller than in LDA+U, because mBJ already shifts the f-states
a bit.
Why should mBJ + SO not work ?
Maybe the standard kinetic energy density is ill
One has to make a decision whether a certain state should be treated by
an extra LO or as normal valence and the criterium is its energy in an
atom.
Cs-p states are just on the border.
You are absolutely correct:
for Cs metal one should add a LO.
However, for ionic Cs compounds the 5p
I did not think it will make problems when I specify sometimes the
chemical notation ( like pz, dz2,) and sometimes just the
physical angular mpmentum quantum number l. So 0=s, 1=p, 2=d,
and of course: 1 = (PZ,PX+PY),.
PS; Everything in WIEN2k has historic roots. At the beginning we
.
octave 3.6.0
octave 3.4.3
octave 3.2.4
?i will be very thankful to you.
Thanks and Regards
Arqum Hashmi
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