Dear QE developers and users,
I am trying to run a "relax" structural optimization of the Biotin molecule on QE-5.2.0, the default nstep=50 does complete but I made a few observations on the output file. (1) "Check: negative starting charge= -0.823869" Is this quite large since I have only 90 electrons? Is it expected to be 0.001*90=0.009 or less according to the FAQ. http://www.quantum-espresso.org/faq/self-consistency/#6.12 (2) It ends by the maximum number of steps reached. Is this normal to end BFGS geometry optimization? "energy old = -277.9634535886 Ry energy new = -277.9645708192 Ry CASE: energy _new < energy _old new trust radius = 0.1278123491 bohr The maximum number of steps has been reached. End of BFGS Geometry Optimization" (3) I have increased the nstep=100 and 1000, It only takes long to end the job but still ended by maximum number of steps reached. Which is very strange. (4) I have tried to increase ecutwfc=200.0d0, ecutrho=800.0d0, then the negative starting charge becomes much smaller to -0.000171 (5) How can I speed up this task? Please take a look at the input file as attached. Any comment are welcome. Thanks, Rolly
Biotin.bfgs.in
Description: Binary data
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