<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false">dear all, <br></div><div dir="ltr" data-setdir="false">i am a new user to quantum espresso and performing BOMD simulation<br></div><div dir="ltr" data-setdir="false">i am getting these values for the bomd output file:</div><div dir="ltr" data-setdir="false"> <br></div><div dir="ltr" data-setdir="false"><div><font color="#cb008e">WARNING setting to ZERO ions, electrons and cell velocities without <br> setting to ZERO all velocities could generate meaningles trajectories <br> PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES<br> cg_sub: missed minimum, case 3, iteration 1<br> cg_sub: missed minimum, case 1, iteration 3<br> cg_sub: missed minimum, case 3, iteration 4<br> cg_sub: missed minimum, case 1, iteration 5<br> cg_sub: missed minimum, case 3, iteration 6<br> cg_sub: missed minimum, case 3, iteration 7<br> cg_sub: missed minimum, case 3, iteration 8<br> cg_sub: missed minimum, case 3, iteration 9<br> cg_sub: missed minimum, case 3, iteration 10<br> cg_sub: missed minimum, case 3, iteration 11<br> cg_sub: missed minimum, case 3, iteration 12<br> cg_sub: missed minimum, case 3, iteration 13<br> cg_sub: missed minimum, case 3, iteration 14<br> cg_sub: missed minimum, case 3, iteration 15<br> cg_sub: missed minimum, case 3, iteration 16<br> <br> nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0<br> <br> nfi tempp E -T.S-mu.nbsp +K_p #Iter<br>Step 1 597 1368.597891 1368.597891 1368.765258 17<br>Step 2 ******* NaN NaN NaN 100<br>Step 3 ******* NaN NaN NaN 100<br><br></font></div><div dir="ltr" data-setdir="false">why6 i am getting NaN printed for every value.</div><div dir="ltr" data-setdir="false">Please help<br></div></div></div></body></html>