non-SCF convergence

jiangx3 · Post by **jiangx3** » Mon May 24, 2010 5:23 pm

Dear All,
I ran a job which calculates a band structure but error comes out as followings(I am wondering what non-SCF convergence is and why it is that)

scprqt: WARNING -
nstep= 100 was not enough non-SCF iterations to converge;
maximum residual= 1.154E-07 exceeds tolwfr= 1.000E-12

However for the SCF, it is converged.
At SCF step 9, etot is converged :
for the second time, diff in etot= 7.984E-07 < toldfe= 1.000E-06

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.86705709E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.87643288E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.40877759E-04 sigma(2 1)= 0.00000000E+00

================================================================================

----iterations are completed or convergence reached----

Did anyone have this problem before? Could you give me any suggestion? Thanks in advance!

Thanks and Best regards,
Xueping Jiang