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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: ... ... ... ******************* 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 ... ... ... 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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