Thank you for your help. I will set cell_parameter and run again. I have a question, if the total force can not go to zero ( or not smaller than threshold values that I set at namelist &control). So what can I change this one to have the best result in structure optimization? Best.
2016-10-26 19:44 GMT+07:00 stefano de gironcoli <[email protected]>: > I think this happens because the cell shrinks very much and the effective > cutoff grows above beyond a certain fraction (set with the cell_factor) of > the input cutoff. > restarting after setting a larger cell_factor should work. > restarting from scratch from the latest volume should also work. > > stefano > > > On 26/10/2016 10:38, Oanh Nguyen wrote: > > Dear users! > I am optimising "vc_relax" for PdxTaSe2. I have a problem when I am > running. > Not enough space allocated for radial FFT: try restarting with a larger > cell_factor. > Running with "relax" is ok > > Here is my inputfile. > I already use lattice constant from experimental result. > > How to the way to fix it? > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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