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 4:44 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 4:50 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.
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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