Still my problem is not solved.I am doing phonon calculation at gamma point for system of 96 atom for boron nitride.<div>my input file is</div><div> <div><div>at gamma point</div><div>&inputph</div><div> tr2_ph=1.0d-10,</div>
<div> alpha_mix(1)=0.1,</div><div> nmix_ph=2,</div><div> prefix='BNR96',</div><div> epsil=.false.,</div><div> amass(1)=10.81,</div><div> amass(2)=14.0,</div><div> outdir='./tmp',</div><div> fildyn='bn.dynG',</div>
<div> /</div><div>0.0 0.0 0.0</div><div><br></div><div>and the error which I am getting in output file is </div><div><br></div><div><div>Self-consistent Calculation</div><div> </div><div> Pert. # 1: Fermi energy shift (Ry) = NaN NaN </div>
<div><br></div><div> iter # 1 total cpu time : 12036.5 secs <a href="http://av.it">av.it</a>.: 3.6</div><div> thresh= 0.100E-01 alpha_mix = 0.100 |ddv_scf|^2 = NaN </div></div><div><br></div><div>it would be good if somebody can help me.</div>
<div><br></div>-- <br><div>With Thanks and Regards</div>
<div>Anjali Singh</div><div>Material Theory Group<br>Theoretical Science Unit<br></div>
<div>Jawaharlal Nehru Centre for Advanced Scientific Research<br>Jakkur,Bangalore 560 064</div>
<div>India<br>email id : <a href="mailto:anjalisinghromi@gmail.com" target="_blank">anjalisinghromi@gmail.com</a><br></div><div>phone no:+91-89703-58107</div><br>
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