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You are right, forget to change the change the name.Thank you Sir<br>But i want to kw that is it now necessary to have energy converged as i tried it 1st for only one step showing nt converged, further i dont specify the no. of steps but still it shows (energy in SCF NOT CONVERGED) after 40 steps, Is 40 steps are taken as default? whether i need to give more no. of steps ? and if yes then, where i have to modify <br>I checked my result with the non converged energy, means and gap it is perfectly well ( Is this is right ?) <br>Thank u once again :-)<br>Regards <br>Ajay<br><div>> Date: Thu, 25 Aug 2011 16:32:20 +0200<br>> From: tran@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] regarding mbJ pot<br>> <br>> It seems that the file znse.vrespsum (which contains the kinetic energy <br>> density) is empty. Have you created the file znse.inm_vresp which is<br>> necessary?<br>> <br>> On Thu, 25 Aug 2011, AJAY SINGH VERMA wrote:<br>> <br>> > <br>> > Respected Sir,<br>> > i tried to use mbJ potential as given in the UG but at the last step i.e when we run the scf cycle after changing index no to 50 in case.in0_grr it gives the following error,<br>> > Please help<br>> > asverma@asverma-desktop:~/Desktop/pankaj/znse$ run_lapw -NI -i 1<br>> > hup: Command not found.<br>> > LAPW0 END<br>> > forrtl: severe (24): end-of-file during read, unit 28, file /home/asverma/Desktop/pankaj/znse/znse.vrespsum<br>> > Image PC Routine Line Source <br>> > lapw0 0812876D Unknown Unknown Unknown<br>> > lapw0 08127CE5 Unknown Unknown Unknown<br>> > lapw0 080E41F8 Unknown Unknown Unknown<br>> > lapw0 080B271A Unknown Unknown Unknown<br>> > lapw0 080B203B Unknown Unknown Unknown<br>> > lapw0 080C7E11 Unknown Unknown Unknown<br>> > lapw0 0806672D MAIN__ 648 lapw0.F<br>> > lapw0 080482A1 Unknown Unknown Unknown<br>> > lapw0 081339B0 Unknown Unknown Unknown<br>> > lapw0 08048161 Unknown Unknown Unknown<br>> > <br>> > > stop error<br>> > asverma@asverma-desktop:~/Desktop/pankaj/znse$ <br>> > Thank you<br>> > Ajay<br>> > <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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