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NEGF Calculation Hanging
Date: 2016/10/01 00:41
Name: Peter

Dear all,

I am doing conductance calculation. I have successfully converge both leads and NEGF. After NEGF convergence it starts calculation Trananalysis and giving the following:


calculating...

myid0=12 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 7 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0=20 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 3 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 4 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0=25 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
..............
...............

myid0=18 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0=10 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 5 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 1 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0=16 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0=11 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 9 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 8 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000
myid0= 0 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000

after this, my calculation got stopped however the program keeps on running. Even sufficient memory remains.

Can you please explain how it happen. Is it system problem or something else?

Thank you.
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Re: NEGF Calculation Hanging ( No.1 )
Date: 2016/10/03 19:19
Name: Artem Pulkin

Well, it is not stopped. I believe it is "calculating ..."
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Re: NEGF Calculation Hanging ( No.2 )
Date: 2016/10/03 20:21
Name: Peter

Dear Pulkin,

Thank you for your reply. You are right. Actually, it was taking more time so I think that the calculation is stuck. Meanwhile, I decided, let the program run, may it take more time and finally it works.

However, I have one question. I am trying to optimize the geometry of new system with DIIS optimization techniques. I am getting very high value (negative and that must be) of band energy (Uele). I have also seen in forum at

http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2010

but it is unanswered. In my case, the value is not that much high, and it runs for 1000 scf iterations and 1000 MD but geometry does not converge. Could you please explain where would be the possibilities of mistake.

Your help in this regard would be highly appreciated.

Thank you.
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