Dear all,
I am facing a problem with a parallel run with more than 1
processor, as some NaN crop up as follows:
-------------------------------------------------------
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 632.268962
siesta: Ena = 196.529067
siesta: Ekin = 210.978067
siesta: Enl = 18.109265
siesta: DEna = 0.000000
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -97.757098
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = NaN
siesta: Etot = -304.409662
siesta: FreeEng = -304.409662
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 NaN -304.4097 -304.4097 NaN -2.1196
timer: Routine,Calls,Time,% = IterSCF 1 14.145 81.10
elaps: Routine,Calls,Wall,% = IterSCF 1 1.806 79.81
siesta: E_KS(eV) = NaN
siesta: E_KS - E_eggbox = NaN
------------------------
However, everything goes fine with a single processor. Could you please
suggest me why I am getting NaN even for 2 processors?
Thanks in advance,
Arijit
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