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Error: TRAN_Calc_SurfGreen in NEGF calculation
Date: 2012/11/05 15:52
Name: jahanbin   <jsardroodi@azaruniv.edu>

Dear OPENMX users,
I am computing quantum transport of some graphen derivatives by NEGF method of openmx. In the second step (solving NEGF equations) I have the following error:
...
...
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******************* MD= 1 SCF= 4 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
<TRAN_DFT>
KGrids2: 0.00000
KGrids3: 0.00000
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
ERROR: TRAN_Calc_SurfGreen: iter=600 itermax=600, rms2=nan, eps=1.000000e-12
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Also, some energy terms I obtained have no value (they are nan). It must be noted that, this error occured for bias potentials 0.0 to 0.8, but not for 1.0.
Please kindly help me!
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