Dear Bin Shao,
unfortunately I am travelling and won't be able to contribute during the
next days. I am looking forward to comments from people with experience
in calculations with rare earths.
May I just ask why you go for the energy and not for the magnetization
or the susceptibility? If
Thank you dear Luarence
I run the volume optimization with that script but there is two question?
1- Did the lattice obtain from equation of state, optimized with both degree of
freedoms (lattice parameter and atomic position) ?
2-How can i find the optimized atomic position from the results?
Dear Martin Pieper,
Thank you for your reply.
Actually, the energy difference can be observed by the photoluminescence
experiment. I want to make a demonstration for the experiment from
first-principles calculation.
May I just ask why you go for the energy and not for the magnetization or
the
Dear wien2k community,
is it possible to do a calculation for an element with the atomic number
greater than 100? I am getting an error when the struct file is read.
Thank you,
Kateryna Foyevtsova
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It might help if you mention specifically which atomic number you are
try to use.
Also, the error occurs when the struct file is read by what (StructGen,
lapw0, ...)? What is the exact error message given by the program?
You can specify elements to atomic number 103 in StructGen. If you
thank you very much
But actually i was wondering can i use this script in volume optimization
(optimize.job) to satisfy both force and charge convergence to obtain both
optimized lattice parameters and atomic position of one with free internal
parameters:
min -j -I runsp_lapw -I -fc 1.0 -i
I see no reason why not.
BUT, I strongly suggest that you do not use -in1new -min at the same
time. The -in1new option creates problems for MSR1a according to tests that
I did some time ago.
Also, -cc 0.0001 is a very high convergence leve, I would use something
more like -cc 0.0005 or -cc
Dear Martin Pieper，
Thank you for your comments!
Actually, I intend to demonstrate that the energy difference between the
ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2;
L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic
filed and the crystal
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