>From a Google search "*Acceptable results* means a variance of less than
plus or minus two (2) standard deviations".
Remembering that (depending upon functional) there is a nett
contraction/expansion, what is the standard deviation of your measurements
and is your calculation within two sigma ?
Dear Prof. Laurence Marks Sir,
Thank you for your email.
Sir, we have obtained the following results by using the above procedure;
Expt. Theory
a=12.134 a=11.8071
b= 3.87 b=3.8838
c= 11.23 c=10.9285
Whether these
I have an impression that you have asked before about optimization, in fact
many times!
A question you should ask yourself is what are you trying to achieve? DFT
is not a perfect theory, and while you can improve the agreement with
experiment using better (and slower) methods, in general
Also after obtaining the c/a optimized struct file with optimized lattice
parameter & nearly optimized atomic coordinates for a hexagonal system I do
a force minimization by keeping the lattice parameter intact (as obtained
from c/a optimization curve). Whether this will give a wrong minima?
with
Dear Prof. Blaha,
I have done some calculations by keeping both lines
active. What it does;
(!) It runs first runsp_lapw -ec 0.0001 for a given struct file
(2) After getting the energy convergence, it does the force minimization
for the given structure & saves the successive
You certainly don't want both lines active.
For a simultaneous optimization of internal coordinates, the recommended
command in optimize.job is to add -min to the run-command:
runsp_lapw -nlvdw -fc 1 -ec 0.001 -min
An older alternative (usually not recommended) is:
min -I -j "runsp_lapw
Your message is too big to be accepted.
Anyway, the DGEMM messages seem to be a relict of the mkl you are using,
and most likely is related to the use of too many mpi-cores for such a
small matrix. At least when I continue your Mg2Si calculations (in
k-parallel mode) the :DIS and :ENE are
Dear Wien2k users,
I have edited the optimized.job by
uncommenting the following two lines for running simultaneous optimization
of atomic coordinates with a,b,c:
runsp_lapw -nlvdw -ec 0.0001
min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "
Is this
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