Dear Developers and users,
I am a new user of wien2k, I got a problem, I am running SCF calculation for 7
days, but only four cycles was achieved. Where my compound have 34 atoms.
My question is this normal?
Any response is appreciated.
With regards
Ahmed Subhi Jbara
Physics Department
Hi,
Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually
speed up the calculation, you have to consider two things:
1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.)
which are set to values that are more than what you really need?
I'm thinking about the
Dear users,
I tried to compile WIEN2k_13.1 on ssuse13.1,but the following errors appears:
compilation aborted for W2kinit_tmp_.F (code 1)
make[1]: *** [W2kinit.o] Error 1
make[1]: Leaving directory `/root/wien2k/SRC_lapw1'
make: *** [complex] Error 2
error #5102: Cannot open include file
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Dear Colleagues,
I am seeking your advice for solving the following problem exemplified
on a model of a Cu-ZnO slab (40 ZnO with one Cu(0)
Hello,
In case you don't know, the mBJ potential can not be applied as such
to systems with infinite vacuum (e.g., isolated molecule, surfaces),
because the average of |grad(rho)|/rho (and therefore the parameter c
in mBJ) is infinite in this case. You have to fix the parameter c
(to the value
Does the file have read access?
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07711.html]
Have you tried adding -I/opt/intel/composer_xe_2013.5.192/mkl/include
after $(FOPT) in the Linker Flags?
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02846.html]
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