Hello,
Please attach your input file. Did you convert celldm's to Bohrs? The
normal way is to do the 'relax' calculation before SCF.
Regards,
K. Gruszka /PhD Czestochowa University of Technology.
W dniu 07.04.2015 o 13:44, tomy tunde pisze:
On Tuesday, March 17, 2015 7:55 AM, tomy tunde <[email protected]>
wrote:
Sir,
I calculated celldom1 and celldom3 of TaB2 this does not converge
please sir I need your assistance sir
Thanks
Adeniji Rasaki
Funaab Abeokuta
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dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki
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