mpi.h error in netcdf

[fchemam]

Hi,
the p2y is the converter from QE to yambo,
ive used the Fe structure in example or qe, and after run the scf calculation ive the fe.scf.in and out in the fe directory, ive save these two file in fe-kpt.save , and after run p2y ive this
<---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Index file not found! Check p2y version...STOP
Regards

[Daniele Varsano]

Dear Chemam,
after an scf you need to run a nscf calculations, the wf_collect flag is mandatory, and then you have to run the p2y interface were the data-file.sml is present ie, in the .save directory. Please have a look to the instructions that are reported in the yambo web page documentation:
http://www.yambo-code.org/doc/databases/p2y_direct.php
http://www.yambo-code.org/doc/databases ... erface.php

Anyway let me suggest you to not start with Fe, it is a metal and it is not the simpler system to warm up.

Best,
Daniele

[fchemam]

Hi,
ive try with scf Fe, its work, but when i run the ncsf calculation ive this error of MPI,'

'Fecalculation$ pw.x <fe_fm.nscf.in> fe_fm.nscf.out
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
i not this procedure its work only one time,ive found the fe.save in tmp directory, and after this ill like to repeat but i found this error of mpi,
sorry, for this stupid question because im new one
the fe_fm.nscf.in
&control
calculation='nscf'
wf_collect= .true.
pseudo_dir = '/home/chemam/espresso-5.0.2/pseudo/',
outdir='/home/chemam/tmp/,
!verbosity = 'high',
prefix='fe',
/
&system
ibrav= 3, celldm(1)=5.42, nat= 1, ntyp= 1,
ecutwfc = 30.0, ecutrho = 360.0,
occupations='smearing', smearing='mp', degauss=0.01,
nbnd = 8,
nosym = .false
nspin=2,
starting_magnetization(1)= 0.6
/
&electrons
mixing_beta = 0.5
/
ATOMIC_SPECIES
Fe 1. Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
K_POINTS automatic
12 12 12 0 0 0

Best regards

[Daniele Varsano]

Dear Chemam,
this is an mpi error, coming from your system and not from quantum espresso. You should look in the output or in standard error where the code failed.
A possibility is that you are not running the code from the '/home/chemam/ as requested by the outdir variable.
Anyway, let me warmly suggest you to change example to start and warm up. Your system is spin polarized with magnetic order and son on... it is not the easiest example to familiarize with the code, inputs and outputs.
You can download one of the tutorials here:
http://www.yambo-code.org/tutorials/index.php
There you can find the scf and nscf inputs and start for instance with a Silicon bulk example.
If you still encounter problems, pleaes post input/output/resports and the describe all the step you followed and we will try to help you.
Best,
Daniele

[fchemam]

Hi,
at last im arrived to making scf and nscf for the Fe structure, and also i arrived to found the fe.save directory,
but when i try the p2y with -S -N, and without any prefix, ifound the same error about the pseudo potentiel


chemam@chemam-Satellite-A200:~/yambo-3.4.1/bin/fe.save$ p2y -S

___ __ _____ __ __ _____ _____
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"

<---> P(W) 2 Y(ambo) Ver. 5.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...

[ERROR] STOP signal received while in :
[ERROR]Error in check_pseudo : Fe.pz-nd-rrkjus.UPF file not norm conserving! ierr: 1

best regards

[Daniele Varsano]

Dear Chemam,
Yambo can handle norm-conserving pseudopotential only: It is explicitly written in the documentation:
http://www.yambo-code.org/theory/FAQ.php
as well as in the forum.

Let me suggest you again to read the documentation, start with a tutorial, and take your time in order to familiarize with the code before passing to your system of interest.

Regards,
Daniele