Dear all,
I experience a strange problem while running pw.x on our server.
I connect to it via: ssh -X -p 1234 user at server
I definitely have write access to a folder where i compile QE.
However, when i run it i get:
task # 0
from diropn : error #10
error openi
Dear Prof. Marzari,
Thanks for your reply. I will use the sampling you suggested.
With regards to "right/wrong", after some literature review i would say the
results are rather correct.
The interlayer distance change during surface relaxation
could indeed be non-monotonous, as was shown, for
Dear all,
while learning how QE works, i'm trying to relax ion positions at the [100]
surface
of FCC Aluminum.
Looking at Exercise 4 of day1, QE workshop (2012),
i made an input file to relax ion position (starting from ideal) while keeping
2 layers fixed in the "bulk" (asymmetric slab model
Dear all,
After some trial and error, following advices given here, i come up with the
solution on how to make a c++ library from PW with a controllable MPI
communicator. Everything compiles fine with a small example, but i did not yet
implement passing input file name.
In a hope that it wil
Dear Prof. Giannozzi, Dr. Paulatto
thanks for your replies.
On 05.04.2013, at 12:00, pw_forum-request at pwscf.org wrote:
>
>> 2) is it possible to compile QE as a library (preferably C++) and
>> then provide an MPI communicator to be used, something like:
>>
>>MPI_Comm_split(MPI_COMM_WOR
Dear users,
I have two questions:
1)
I've been studying documentation, in
particular of CP package, but could not find any way to fix
positions of certain (some of all)
ions during relaxation. In other words, exclude those from optimization.
Is it currently possible?
2) is it possible to comp
