Dear qe user
I have some problems when i do cpmd,hope you can give me some
advice.I am trying to calculate Fe2O3,but if i choose cp.x to optimize the
structure, it seems can not converge.so,i want to know if i can optimize it in
pw.x first use gamma point,and the do md in cp.x by copying the optimized
coordinates?
and when i do something in cp.x,i meet problem,that is the
pressure(Gpa)is very large about 400 which is from the evp.file.why it is so
large when i do Fe2O3,but very small when i do graphene(about 1 Gpa),this
parameter will impact my result?
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