You can edit by hand case.inM, setting values to zero.
However, this is often bad science. People think that, for instance for a
surface, fixing some atoms is a better model and faster. Neither is true.
You should have a very, very good reason to fix an atomic position.
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Professor Laurence
Dear Prof. P. Blaha & WIEN2k Community,
In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc
0.001" , is it possible to keep the positions of some of the atoms in the
supercell fixed ?
Thank you,
Shamim Sk
IIT Mandi, HP, India.
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Dear WIEN2k users：
When I plot band structures in some cases， the value of the Fermi level
':FER' are not the same in case.scf and case.scf2(up). In some cases, the
difference can be get large to 0.1 eV.
Which one should I need to use ?
In my understanding, the ':FER' in case.scf sho
Thank you for kind response
After following all the instructions given by you I have installed WIEN2k
with Intel parallel compiler. After compiling I got
Compile time errors (if any) were:
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_nlv
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