[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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