Hi,
you can try to start the mBJ calculation with the electron density
from the GGA+U calculation (before executing runsp_lapw for mBJ,
copy case.clm/sum/up/dn from the GGA+U calculations). Maybe the
QTL-B value at the 1st iteration is smaller such that the
calculation does not stop. This can
Dear Wien Users,
I try to do relaxation with the " min_lapw -p " command like in UG.
(Alternatively you can use "min_lapw -p" which is identical to:
min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
automatica
The relaxation starts and finishes
> stop
>> (mini) arrived at end -> exit
and automatically
Clicked on the Google Preview button at
http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/
In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R.
Boyd, the TABLE 1.5.2 caption has:
/Form of the second-order susceptibility tensor for each of the 32
It looks like the error is pointing to "with open". It seems like you
might be having the same problem as before. In other words, the same as
when you were trying to install version 1.10.0 of phonopy with python
2.4 and got a similar error in line 224 of thermal_properties.py:
with
Dear wien2k users,
I am trying to run an mbj calculation for a spinel
compound. It shows ghost-band error in its first cycle. However, either in
GGA or GGA+U the same struct file showed no error and calculation converge
smoothly. I have check the case.scf2 file & it
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