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 <[email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 : [email protected] Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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