Hello,
I am trying to use pw.exe to perform a relaxation calculation on a single
monomer chain containing 40 atoms of C,H,O, and N. I manually placed the
atoms in roughly the correct locations according to the arrangement of the
molecule as approximately a chain of benzene rings. I want to use 're
Dear Paolo Giannozzi
Thanks for your help.
*Here is the example, where the program reads input for first and last
image correctly,*
*while for intermediate images the program reads the atomic coordinates
incorrectly.*
*In this example I have the input files for 4 images and their outputs.*
*Than
Please provide an input that can be run and an output that contains
some information on what you did.
On Wed, Jun 29, 2016 at 6:22 PM, naseem wrote:
> Dear All
>
> I am trying to calculate reaction barrier using neb. The program doesn't
> read the coordinates correctly for intermediate image. It
Dear All
I am trying to calculate reaction barrier using neb. The program doesn't
read the coordinates correctly for intermediate image. It reads correctly
the coordinates of initial and final image.
Any help is really appreciated.
thanks.
Here I put the input and output coordinates.
Input co
>
> Dear Bahara,
> Here is my environment_variable
>
more correctly the output of
$ env
is what was needed,
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Dear user
Please remember always to sign your post to this forum with name and
scientific affiliation.
Your question is very general and very difficult, so that a general
answer is impossible, and a detailed answer depends strongly on your
system features and on your purposes.
I can therefo
Dear Mansoureh,
This env which you have given is mainly use for running the example
provided in qe.
At the time of compilation, make.sys file tells everything after sucessful
configuration. If you wish more discussion you can contact on my personal
mail id because this conversation may not much use
Dear Bahara,
Here is my environment_variables
# environment_variables -- settings for running Quantum ESPRESSO examples
LC_ALL=C
export LC_ALL
YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION
# BIN_DIR = path of compiled executables
# Usually this is $PREFIX/bi
Yes. You can try with make yambo.
Just one observation it seems you are not using parallel environment. I
guess it will also not effect to compile yambo.
On Jun 29, 2016 3:55 PM, "Mansoureh Pashangpour"
wrote:
> Dear Bramha,
>
> Do you mean in make.sys, I change
> MPIF90 = gfortran
> #F90
Dear all
I would like to study the interaction between two organic molecules
(contains C, H and O atoms).
It seems that hydrogen-bonding between H and O atoms of different molecules
play an important role.
My question is that what is the best method to study this system?
Could usual DFT (GGA for
Dear Bramha,
Do you mean in make.sys, I change
MPIF90 = gfortran
#F90 = gfortran
CC = cc
F77= gfortran
to
MPIF90 = gfortran
F90 = gfortran
CC = cc
F77= gfortran
Thanks
M. pashangpour
On Wed, Jun 29, 2016 at 2
Mansoureh:
I can not see anything unexpected in your config.log,
so would you mind providing the output of your `env` command?
possibly your environment may not be setup properly.
I have got yambo to compile using quantum-espresso 3.4.0
and `make yambo`, and prior to that i could compile yambo
Dear Mansoureh, the below line shows the solution to you.
touch uncompress-yambo
*** F90 is not defined; please define F90 or edit make.sys
Go to your make.sys file in espresso dir and define F90. If it is commented
then make it uncomment. It may be help you.
On Jun 29, 2016 2:08 PM, "Mansoureh Pa
Dear Andrea,
I use espresso-5.2.1. As you said I try 'make yambo'. yambo-3.4.1-rev61 is
downloaded but it dosen't compile. i have this
touch uncompress-yambo
*** F90 is not defined; please define F90 or edit make.sys
plugins_makefile:286: recipe for target 'configure-yambo' failed
make[1]: *** [co
Dear Mansoureh,
as a follow up on this thread, if you are working with one of the latest
releases of QE you can also compile yambo directly from QE makefile
(type "make yambo"): this will download the lastest (stable) release of
yambo (3.4.2, as Federico pointed out) and compile it... most of
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