qe 6.5 and yambo 4.5: fmt error with hybrids

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chwolf
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Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
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qe 6.5 and yambo 4.5: fmt error with hybrids

Post by chwolf » Wed Apr 29, 2020 3:05 am

Dear all,

I have encountered an error that I cannot seem to fix; with the new QE version and Yambo 4.5 hybrid calculations give me an error at the conversion step:

Code: Select all

 <---> DBs path set to .
 <---> detected QE data format: qexsd
 <---> == PWscf v.6.x generated data (QEXSD fmt) ==
 <---> Header/K-points/Energies... done
 <---> Cell data...
 <---> [WARNING]Two or more crystal structures fit the given cell done
 <---> Atomic data... done
 <---> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no]
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine qexsd_read_exx (4):
     fmt error
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
I thought this was related to the xml tags not being closed properly (as I had previously encountered), but that does not seem to be the source of the problem here.

I attached the xml file in the hope that someone with more knowledge can take a look!

Stay safe everyone!

Best,
Chris
You do not have the required permissions to view the files attached to this post.
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

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Daniele Varsano
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Re: qe 6.5 and yambo 4.5: fmt error with hybrids

Post by Daniele Varsano » Wed Apr 29, 2020 7:45 am

Dear Chris,
thanks for reporting,
it seems that something has changed in the file format, I will have a look and let you know.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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Daniele Varsano
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Re: qe 6.5 and yambo 4.5: fmt error with hybrids

Post by Daniele Varsano » Wed Apr 29, 2020 9:31 am

Indeed,
in the 6.5 some exx variables are not dumped anymore in the xml file for some xc functionals.
Let me check how to fix in a consistent way.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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Daniele Varsano
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Re: qe 6.5 and yambo 4.5: fmt error with hybrids

Post by Daniele Varsano » Wed Apr 29, 2020 11:44 am

Dear Chris,
you can find in the attachment a patch that should solve the problem.
Please post here if you encounter other problems.

Best,
Daniele
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Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

chwolf
Posts: 32
Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
Contact:

Re: qe 6.5 and yambo 4.5: fmt error with hybrids

Post by chwolf » Wed May 06, 2020 6:13 am

Dear Daniele,

tested with and without hdf5 and it works like a charm - many thanks for the super fast fix!

Best,
Chris

PW: Program PWSCF v.6.5 starts on 6May2020 at 14:12:42
YAMBO: GPL Version 4.5.0 Revision 9122. (Based on r.17092 h.531fbd74f)

Code: Select all

  
 <---> DBs path set to .
 <---> detected QE data format: qexsd-hdf5
 <---> == PWscf v.6.x generated data (QEXSD-HDF5 fmt) ==
 <---> Header/K-points/Energies... done
 <---> Cell data...
 <---> [WARNING]Two or more crystal structures fit the given cell done
 <---> Atomic data... done
 <---> Symmetries...[SI yes]...[I yes]...[-I yes]...[TR no]
 <---> XC functional...GAUPBE(XC)
 <---> EXX fraction... 0.240000
 <---> EXX screening... 0.150000
 <---> K-points mesh... done
 <---> RL vectors... done
 <---> IGK arrays... done
 <---> Energies... done
 <--->  :: Electrons             : 16.00000
 <--->  :: Temperature       [ev]: 0.000000
 <--->  :: Lattice factors [a.u.]: 4.021000  4.021000  4.021000
 <--->  :: K-points              :  8
 <--->  :: Bands                 : 16
 <--->  :: Spinor components     : 1
 <--->  :: Spin polarizations    : 1
 <--->  :: Spin orbit coupling   : no
 <--->  :: Symmetries   [spatial]:  48
 <--->  ::                [T-rev]: no
 <--->  :: Max WF components     : 1591
 <--->  :: RL vectors        (WF): 2055
 <--->  :: RL vectors    (CHARGE): 12627
 <--->  :: XC potential          : GAUPBE(XC)
 <--->  :: Atomic species        : 2
 <--->  :: Max atoms/species     : 1
 <---> == DB1 (Gvecs and more) ...
 <---> ... Database done
 <---> == DB2 (wavefunctions)  ...
 <---> [p2y] wfc_io |                                        | [000%] --(E) --(X <---> [p2y] wfc_io |########################################| [100%] --(E) --(X) done ==
 <---> == DB3 (PseudoPotential) ... done ==
 <--->  == P2Y completed ==
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

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