starting YAMBO

[devsharma]

hi,
i am very new to yambo.....
I want to know how to start ??? I am using Espresso 4.0.2 version. Suppose i want to calculate the optical properties,
what all thing i have to do from Pwscf. ??? Means i have to do scf or nscf etc ???? Then how to feed the inputs to yambo genrated by PWSCF. I would be very obliged if somebody can give a sample file(an example ) ..... and commands to run and interconnect the PWSCF and YAMBO.
Thanks.
Dev Sharma,
University of Delhi
India

[andrea marini]

hi,
i am very new to yambo.....
I want to know how to start ??? I am using Espresso 4.0.2 version. Suppose i want to calculate the optical properties,
what all thing i have to do from Pwscf. ??? Means i have to do scf or nscf etc ???? Then how to feed the inputs to yambo genrated by PWSCF. I would be very obliged if somebody can give a sample file(an example ) ..... and commands to run and interconnect the PWSCF and YAMBO.

Dear Dev Sharma, before starting using Yambo on top of PW I suggest yout to get familiar with the code by reading and running the tutorials. Even if the tutorials are done using Abinit as ground state code you will shortly realize that except the very first step, that is the conversion bewteen the PW output files to the Yambo input files, there is no difference in using abinit or pwscf.

Cheers

[Daniele Varsano]

Dear Dev,
Please take a look to the documentation in the yambo website:
http://www.yambo-code.org/doc/index.php:
you can find there all the information about go get started to the code,
and how to use the interface with pwscf. Moreover in the tutorial page:
http://www.yambo-code.org/tutorials/index.php
you can find examples of input files.

Hope it helps,

Daniele

[devsharma]

hi 2 all,
I have undergone suggestions provided by you. I studies the given links. What i got after that is , i have to install p2y. Am i right ????
then what i did is
i download the netcdf-4.0.1 ans installed it with ./configure & make check install
it is installed successfully.
then i compiled the Yambo -3.2.1-r.488
with ./configure
make yambo interfaces.
upto this step. there is no error
but after that i went to cd interfeces
[dev@dev interfaces]$ ls
a2y e2y int_modules p2y
[dev@dev interfaces]$ ./configure --with-iotk='/home/dev/espresso-4.0.2/iotk' --with-p2y=/home/dev/espresso-4.0.2 --with-netcdf='home/dev/netcde-4.0.1l/'
bash: ./configure: No such file or directory
[dev@dev interfaces]$ ./configure
bash: ./configure: No such file or directory

Please help me , how to proceed ??
one more thing
it is written there

Step 1: Configuring p2y

1. Identify the version of PWscf you are using. Supported versions are: 3.1, 3.1.1, 3.2 (also for 3.2.x), and 4.0 (also for 4.0.x).
2. Make sure you have access to the library $ESPRESSO/3.x/iotk/src/libiotk.a in your Quantum-ESPRESSO distribution. You may have to create it with make libiotk.
3. Configure p2y, specifying both the location of the iotk directory as well as the version of PWscf:

./configure --with-iotk='$ESPRESSO/3.2/iotk' --with-p2y=3.2 --with-netcdf='/usr/local/'

We strongly recommend that you install and link with a netCDF library.


when i am looking for libiotk.a in src in iotk
it is a AR archive (application/x-archive) with a lock
Please help. what to do
Thanks
Dev

[andrea marini]

but after that i went to cd interfeces
[dev@dev interfaces]$ ls
a2y e2y int_modules p2y
[dev@dev interfaces]$ ./configure --with-iotk='/home/dev/espresso-4.0.2/iotk' --with-p2y=/home/dev/espresso-4.0.2 --with-netcdf='home/dev/netcde-4.0.1l/'
bash: ./configure: No such file or directory
[dev@dev interfaces]$ ./configure
bash: ./configure: No such file or directory

Please help me , how to proceed ??

To make a2y and p2y you must not cd in the interfaces directory. Stay in the main trunk (where you compiled yambo) and simply type

> make interfaces

The --with-iotk option must be passed to configure at the very beginning. So my suggestion is to do a

> make clean_all

and start again

Cheers

P.S.: Edit your profile in order to have your affiliation alwasys visible at the end of your posts.

[andrea marini]

when i am looking for libiotk.a in src in iotk
it is a AR archive (application/x-archive) with a lock
Please help. what to do

Sorry Dev, but I do not understand what is your problem. Try to compile the interfaces and then, if it does not work, try again to explain your problem

Cheers

[devsharma]

Dear andrea,

I am. still not able to compile the YAMBO. I cleaned all with make clean_all and then start a fresh.
what i did. i configure yambo with the following options
./configure --with-netdf=/home/dev/netcdf-4.0.1/ --with-iotk=/home/dev/espresso-4.0.2/iotk/src/libiotk.a --with-p2y=/home/dev/espresso-4.0.2/

after that i got,
[VER] 3.2.1 r.448
#
# [SYS] linux@i686
# [SRC] /home/dev/yambo-3.2.1-r.448
# [BIN] /home/dev/yambo-3.2.1-r.448/bin
# [FFT] Goedecker Fast Fourier transform with 0 cache

[FFT] Goedecker Fast Fourier transform with 0 cache
#
# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [ ] PW (3.2) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] NETCDF/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] gcc -E -P
# [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC]
# [ F90 ] f95 -O
# [MPIF ]
# [ F77 ] f95 -O
# [Cmain]
# [NoOpt]
#
# [ MAKE ] make
# [EDITOR] vim

then i did make yambo interfaces
after which i got a2y yambo and ypp in the bin but not p2y .
Please guide ??
thanks
Dev sharma,
University of Delhi,
India

[devsharma]

Sorry earlier i was using
./configure --with-netdf=/home/dev/netcdf-4.0.1
instead of --with-netcdf.
But the problem is still there. Please help.??

[andrea marini]

./configure --with-netdf=/home/dev/netcdf-4.0.1/ --with-iotk=/home/dev/espresso-4.0.2/iotk/src/libiotk.a --with-p2y=/home/dev/espresso-4.0.2/
e
#
# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [ ] PW (3.2) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] NETCDF/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL
#

Dear dev, if you do ./configure --help you will see that --with-iotk should give a path to a directory, and not to a file. So try again removing libiotk.a and check if it works. Anyway, you should have understood immediately that p2y was not going to be compiled as you have no X near the field "PW support".

[devsharma]

Dear Andrea,

thanks for your suggestion. I have compiled yambo successfully with
./configure --with-netcdf=/home/dev/netcdf-4.0.1/ --with-iotk=/home/dev/espresso-4.0.2/iotk --with-p2y=4.0
and i got a2y, p2y and yambo in bin.....

Thank you very much.
Sir, could you do one more favour ,

I tried the EXCitaion software from ETSF sociesty, i installed it correctly but on running it is giving error
I know sir. it is not a platform for discussing the EXC problem, but i will be very thankful if you can help or give any forum link for EXC (i have already searched but culdnt find) where i could discuss the problem
I tried to run the EXC code.
I run the tgw1_1.in file from examples and copied all the results generated by it in a folder on desktop.
when i run exc with the command
/home/dev/exc-2.3.4/src/exc-2.3.4 -k tgw1o_DS1_KSS -e tgw1o_DS2_SCR -g tgw1o_DS3_GW -i input > exc.log

i got the following error in terminal

[dev@dev try]$ sh submit.sh
STOP unrecognized abinit header version

and in the exc.log file i got,

5 13 12 13
__ ____ ___ __
\ ___) \ \ / / / __)
| (__ \ \/ / | /
| __) > < | |
| (___ / /\ \ | \__
/ )_/ /__\ \__\ )_


program EXC version 2.3.4
built: 18 Oct 2009

calculate dielectric properties
Bethe-Salpeter equation code in frequency domain
reciprocal space on a transitions basis

Copyright (C) 1992-2005, Lucia Reining, Valerio Olevano,
Francesco Sottile, Stefan Albrecht, Giovanni Onida.

This program is free software; you can redistribute it
and/or modify it under the terms of the GNU General
Public License.

This program is distributed in the hope that it will be
useful, but WITHOUT ANY WARRANTY;


clock started 2009-10-18 6: 9: 6
timing point number 0
cpu time = 0.00 seconds
real time = 0.00 seconds

length of a real on this machine 4

input file: input
kss file: tgw1o_DS1_KSS
gw file: tgw1o_DS3_GW
em1 file: tgw1o_DS2_SCR

checking Kohn-Sham Structure input file tgw1o_DS1_KSS
kss ABINIT double precision form
generated by ABINIT version 5.8.4 header version 5.7
** ERROR: unrecognized abinit header version 57

Thanks a lot
take care,
Dev