Hi Leo, have you fixed that problem (NaN forces)? I am having the same issue with Germanene.
Thanks, Giuseppe On Tue, Jan 14, 2014 at 12:38 PM, Ning Shen <[email protected]> wrote: > Hi, PWSCF maters, > > I am running a test job with Germanane. The lattice information is from > http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell > with it. > > I have tested with unitcell which works fine with attached input file > > but has problem with supcercell with attached input and output for > details. > > Simply speaking, force is Nan while ends properly with converged > optimization > > negative rho (up, down): 0.823E+00 0.000E+00 > atom 1 type 1 force = NaN NaN NaN > atom 2 type 2 force = NaN NaN NaN > atom 3 type 1 force = NaN NaN NaN > atom 4 type 2 force = NaN NaN NaN > atom 5 type 1 force = NaN NaN NaN > atom 6 type 2 force = NaN NaN NaN > atom 7 type 1 force = NaN NaN NaN > atom 8 type 2 force = NaN NaN NaN > atom 9 type 1 force = NaN NaN NaN > atom 10 type 2 force = NaN NaN NaN > atom 11 type 1 force = NaN NaN NaN > ... > atom 63 type 1 force = NaN NaN NaN > atom 64 type 2 force = NaN NaN NaN > > Total force = NaN Total SCF correction = 0.000074 > > BFGS Geometry Optimization > > bfgs converged in 1 scf cycles and 0 bfgs steps > (criteria: energy < 0.10E-05, force < 0.40E-03) > > End of BFGS Geometry Optimization > > The software info is : Program PWSCF v.5.0.2 (svn rev. 9656) > hardware is : Intel node system (https://www.xsede.org/tacc-stampede > > I have tested with more k point, like 10 10 1 > or add nosym=true to input file but still the same error. > > Can you please help me to see what went wrong? > > Many thanks > > Leo > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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