MKL ERROR: Parameter 5 was incorrect on entry to CHEEV . Segmentation fault (core dumped)

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bekk
Posts: 2
Joined: Thu Jul 16, 2020 12:30 am

MKL ERROR: Parameter 5 was incorrect on entry to CHEEV . Segmentation fault (core dumped)

Post by bekk » Mon Aug 24, 2020 4:41 am

Hello dear,
I am trying to use "p2y" to convert from QE 6.5 . But get this error. Please if some have any idea to resolve this error

__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|


<---> 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]...[TR no]
<---> XC functional...Perdew, Burke & Ernzerhof SOL(X)+Perdew, Burke & Ernzerhof SOL(C)
<---> EXX fraction... 0.000000
<---> EXX screening... 0.000000
<---> K-points mesh... done
<---> RL vectors... done
<---> IGK arrays... done
<---> Energies... done
<---> :: Electrons : 20.00000
<---> :: Temperature [ev]:0.9500E-3
<---> :: Lattice factors [a.u.]: 6.25234 8.63296 32.38017
<---> :: K-points : 100
<---> :: Bands : 60
<---> :: Spinor components : 1
<---> :: Spin polarizations : 1
<---> :: Spin orbit coupling : no
<---> :: Symmetries [spatial]: 4
<---> :: [T-rev]: no
<---> :: Max WF components : 8959
<---> :: RL vectors (WF): 11417
<---> :: RL vectors (CHARGE): 236047
<---> :: XC potential : Perdew, Burke & Ernzerhof SOL(X)+Perdew, Burke & Ernzerhof SOL(C)
<---> :: Atomic species : 1
<---> :: Max atoms/species : 4
<---> == DB1 (Gvecs and more) ...
<---> ... Database done
<---> == DB2 (wavefunctions) ...
<01s> [p2y] wfc_io |########################################| [100%] 01s(E) 01s(X) done ==
<01s> == DB3 (PseudoPotential) ...
Intel MKL ERROR: Parameter 5 was incorrect on entry to CHEEV .
Segmentation fault (core dumped)

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: MKL ERROR: Parameter 5 was incorrect on entry to CHEEV . Segmentation fault (core dumped)

Post by Daniele Varsano » Tue Aug 25, 2020 4:48 pm

Dear bekk,
please sign your post with your name and affiliation, this is a rule of the forum, you can do it once for all by filling your signature in the user profile.
Next, please post your question in the appropriate subform, your question is related to the database import (p2y) and not with yambo-py.

It seems there is a problem with the pseudo potential you are using, can you please post your pseudopotential and your scf/nscf input file?
You can upload them in your post by adding an allowed suffix (e.g. .zip or .txt).

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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