Yambo Community Forum

Hello
I installed yambo-3-4-1 sucesfully but without netcdf-support. I try to postprocess a huge amount of data.
you will find scf and nscf input files in the attachment.
But I receive error messages trzing to use p2y

CaFe2As2_297K.save$ /home/pi1/Desktop/Simulation/yambo-3.4.1/bin/p2y -S -N

__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/

<---> 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...done
<---> Symmetries...[SI yes]......[-I yes]...[TR no]
<---> XC functional...�z5
<---> K-points mesh...

[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_bands IOTK error ierr: 2

Is this because I dont install with netcdf support?
And why are there such strange signs in the XC-functional line?

In the file I find:
CaFe2As2_297K.save$ ls
As.pbe-hgh.UPF K00001 K00007 K00013 K00019 K00025 K00031 K00037
Ca.pbe-sp-hgh.UPF K00002 K00008 K00014 K00020 K00026 K00032 K00038
charge-density.dat K00003 K00009 K00015 K00021 K00027 K00033 K00039
data-file.xml K00004 K00010 K00016 K00022 K00028 K00034 K00040
Fe.pbe-sp-mt_gipaw.UPF K00005 K00011 K00017 K00023 K00029 K00035
gvectors.dat K00006 K00012 K00018 K00024 K00030 K00036

and

K00024$ ls
eigenval.xml evc.dat gkvectors.dat

now the attachments: It was not possible to add the following files as an attachment:
data-file.xml (The upload was rejected because the uploaded file was identified as a possible attack vector. If you need it to identify whats wrong please tell me)
cat CaFe2As2297K.scf.in
&CONTROL
title = 'CaFe2As2_297K' ,
calculation = 'scf' ,
wf_collect = .true. ,
outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/optics2' ,
wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/optics2' ,
pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
prefix = 'CaFe2As2_297K' ,
/
&SYSTEM
ibrav = 7,
A = 3.872 ,
B = 3.872 ,
C = 11.73 ,
cosAB = 0.0 ,
cosAC = 0.0 ,
cosBC = 0.0 ,
nat = 5,
ntyp = 3,
ecutwfc = 350 ,
force_symmorphic = .true.,
occupations = 'smearing' ,
degauss = 0.04 ,
smearing = 'methfessel-paxton' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
/
ATOMIC_SPECIES
Ca 40.07800 Ca.pbe-sp-hgh.UPF
Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
As 74.92200 As.pbe-hgh.UPF
ATOMIC_POSITIONS angstrom
Ca 0.000000000 0.000000000 0.000000000
Fe 0.000000000 1.936000000 2.932500000
Fe 1.936000000 0.000000000 2.932500000
As 0.000000000 0.000000000 4.299045000
As 0.000000000 0.000000000 7.430955000
K_POINTS automatic
7 7 7 0 0 0

cat CaFe2As2297K.nscf.in
&CONTROL
title = 'CaFe2As2_297K' ,
calculation = 'nscf' ,
wf_collect = .true. ,
outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/optics2' ,
wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/optics2' ,
pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
prefix = 'CaFe2As2_297K' ,
/
&SYSTEM
ibrav = 7,
A = 3.872 ,
B = 3.872 ,
C = 11.73 ,
cosAB = 0.0 ,
cosAC = 0.0 ,
cosBC = 0.0 ,
nat = 5,
ntyp = 3,
nbnd = 100
ecutwfc = 350 ,
force_symmorphic = .true.,
occupations = 'smearing' ,
degauss = 0.04 ,
smearing = 'methfessel-paxton' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
diago_thr_init = 1.0e-6,
diago_full_acc = .true.,
/
ATOMIC_SPECIES
Ca 40.07800 Ca.pbe-sp-hgh.UPF
Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
As 74.92200 As.pbe-hgh.UPF
ATOMIC_POSITIONS angstrom
Ca 0.000000000 0.000000000 0.000000000
Fe 0.000000000 1.936000000 2.932500000
Fe 1.936000000 0.000000000 2.932500000
As 0.000000000 0.000000000 4.299045000
As 0.000000000 0.000000000 7.430955000
K_POINTS automatic
7 7 7 0 0 0

Dear Stephan

the problem is not netcdf but a small problem of compatibility between QE 5.1 and the p2y interface.
This bug is corrected in the svn repo. We will make available the patches ASAP as well and let you know

Dear Stephan,
we have upladed the patch also in the files section of the qe-forge website.
You can either downlod the patch or the new complete versione. Let us know if it works.

Best,
Davide

Hello everybody,
thank you, but unfortunately the problem is not solved. I tried to install the new yambo version on three diffrent computers and on each of them I received the error message:

pi1@QuanCal:~/Desktop/Simulation/yambo-3.4.1-rev61$ make yambo

>>>[Making libxc]<<<
config.status: creating config.h
Making all in build
make[3]: *** No rule to make target `all'. Stop.
make[2]: *** [all-recursive] Error 1
make[1]: *** [all] Error 2
make: *** [libs] Error 2

This happens for diffrent configuration options. I attach the config.log I receive when I just use ./configuere without any options.
I would like to deal with the patch, but I have no idea how to do that.

Thanks and regards
Stephan

Dear Stefan,
there was a problem in the file which had been uploaded.
I've replaced it. Please try again and let me know.

D.

Dear Davide,

thank you very much. It works now

Best regards,
Stephan