[QE-users] BOMD results

naval singh navalsingh133 at yahoo.com
Tue Nov 22 17:11:23 CET 2022


dear all, 
i am a new user to quantum espresso and performing BOMD simulation
i am getting these values for the bomd output file: 
WARNING setting to ZERO ions, electrons and cell velocities without 
 setting to ZERO all velocities could generate meaningles trajectories 
 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
 cg_sub: missed minimum, case 3, iteration           1
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 3, iteration           4
 cg_sub: missed minimum, case 1, iteration           5
 cg_sub: missed minimum, case 3, iteration           6
 cg_sub: missed minimum, case 3, iteration           7
 cg_sub: missed minimum, case 3, iteration           8
 cg_sub: missed minimum, case 3, iteration           9
 cg_sub: missed minimum, case 3, iteration          10
 cg_sub: missed minimum, case 3, iteration          11
 cg_sub: missed minimum, case 3, iteration          12
 cg_sub: missed minimum, case 3, iteration          13
 cg_sub: missed minimum, case 3, iteration          14
 cg_sub: missed minimum, case 3, iteration          15
 cg_sub: missed minimum, case 3, iteration          16
 
  nfi     ekinc              temph  tempp     etot                 enthal               econs                econt              vnhh    xnhh0   vnhp    xnhp0
 
       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step     1     597   1368.597891   1368.597891   1368.765258    17
Step     2 *******           NaN           NaN           NaN   100
Step     3 *******           NaN           NaN           NaN   100

why6 i am getting NaN printed for every value.Please help
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