Hi,
I'm using WIEN2k_11. I'm working on a cluster with 4 nodes and 8 cores per
node plus a master node with 8 cores. The queue system is torque. I did a
LDA+spin-orbit coupling calculation using 4 nodes with 8 cores per node.
After convergence, I used the command
x lapw2 -qtl -so -it -p
to
Dear users,
In electron density plots. I am using case.in5 file to select a plane. but
I am not aware how to increase margins of plane as we do in
x-crysden.Kindly, help and suggest me in this regard.
With thanks and regards,
mamta
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I had a problem with a calculation that ran peacefully for a while,
but then crashed in ‘mixer’ with the error
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image PCRoutineLine Source
mixer
Respected Prof. P Blaha Sir and All wien2k users,
Kindly give comment on my issues related to RMTs.
when I am trying to find out smallest RMTs for compound then I found RMT
of heavier atom is less then the lighter atom (Is it right or wrong). Can
we take same RMTs for both atoms. Kindly suggest
Kindly give comment on my issues related to RMTs.
when I am trying to find out smallest RMTs for compound then I found
RMT of heavier atom is less then the lighter atom (Is it right or
wrong). Can we take same RMTs for both atoms. Kindly suggest me.
A good start is the info at
Dear Wien2k users
I want to know that what value we should usually select for mixing factor
while making some change in case.inm file during mBJ calculations? the
relative line is given below
0.20mixing FACTOR for BROYD/PRATT scheme
and I used the command runsp_lapw -cc 0.1
In principle this is a bug in either mixer or sumpara - we did not expect
FSU to be so large. Unless you are using MSR1a you probably need to change
FOR to TOT at the top of case.in2. If you are using mini there is an option
to switch the forces off for the start of the next run; please check the
Dear Mamta,
If you want to increase margins of your plane, you must increase the
distance of
X-end and Y-end of the plane from the origin.
See the usersguide http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
at page 127 and 128 or my recent post:
Dear Prof. Peter Blaha and wien2k users,
I am trying to generate the case.radwf and case.almblm files with
Wien2k.
According to th UG, the radial wave function and the coefficients
can be generated by the switch ALM in case.in2.
As a test, I use the fcc-Al
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