[Pw_forum] Error in Calculus of bands

[Pascal Boulet]

Hello,

This question has been answered many times. Search on the QE forum (see 1st page of QE website).

Best regards
Pascal

Le 21 sept. 2015 à 22:00, Yenner Bentarcurt <yenner.bentarcurt at ciens.ucv.ve> a écrit :

> Dear all user of Quantum espresso
> I'm running a calculus of bands structure of the maghemite ( space group 212) and this fails and
> the following error is reported
> ..................................
>    Band Structure Calculation
>     Davidson diagonalization with overlap
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Error in routine cdiaghg (761):
>     S matrix not positive definite
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>     stopping ...
> -----------------------------------------------------
> 
> The input used is
> 
> &CONTROL
>                 calculation = 'bands' ,
>                  wf_collect = .true. ,
>                  ............
> /
> &SYSTEM
>                       ibrav = 1,
>                   celldm(1) = 16.1229,
>                         nat = 53,
>                        ntyp = 2,
>                     ecutwfc = 40 ,
>                     ecutrho = 800 ,
>                        nbnd = 380,
>                 ...................
> /
> &ELECTRONS
>            .................
> /
> ATOMIC_SPECIES
>   Fe   55.84500  Fe.pbe-sp-van_ak.UPF
>    O   15.99940  O.pbe-van_ak.UPF
> ATOMIC_POSITIONS bohr
>   Fe      2.202967150    1.738169599   10.054652074
>   Fe     13.928726122    9.970672948   13.794011253
> .............................
> K_POINTS
> 21
>   0.500000000    0.500000000    0.500000000      1.000000000
>   0.400000000    0.400000000    0.400000000      2.000000000
>   0.300000000    0.300000000    0.300000000      3.000000000
>   0.200000000    0.200000000    0.200000000      4.000000000
>   0.100000000    0.100000000    0.100000000      5.000000000
>   0.000000000    0.000000000    0.000000000      6.000000000
>   0.100000000    0.000000000    0.000000000      7.000000000
>   0.200000000    0.000000000    0.000000000      8.000000000
>   0.300000000    0.000000000    0.000000000      9.000000000
>   0.400000000    0.000000000    0.000000000     10.000000000
>   0.500000000    0.000000000    0.000000000     11.000000000
>   0.500000000    0.100000000    0.000000000     12.000000000
>   0.500000000    0.200000000    0.000000000     13.000000000
>   0.500000000    0.300000000    0.000000000     14.000000000
>   0.500000000    0.400000000    0.000000000     15.000000000
>   0.500000000    0.500000000    0.000000000     16.000000000
>   0.400000000    0.400000000    0.000000000     17.000000000
>   0.300000000    0.300000000    0.000000000     18.000000000
>   0.200000000    0.200000000    0.000000000     19.000000000
>   0.100000000    0.100000000    0.000000000     20.000000000
>   0.000000000    0.000000000    0.000000000     21.000000000
> 
> 
> Being all for now, I await a reply
> 
> Yenner
> PhD Student
> Central University of Venezuela
> 
> 
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.

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