I had this problem. Cray compiler on BlueWaters system was generating NaN forces with LDA+U calculations.
I switched to gnu compiler and problem was solved. On Mon, Feb 23, 2015 at 10:44 AM, Giuseppe Romano <[email protected]> wrote: > 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 >> > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mehmet Topsakal Chemical Engineering and Materials Science, University of Minnesota, Postdoctoral Associate, www.researchgate.net/profile/Mehmet_Topsakal
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