Bart De Sterck bartde... at
Thu May 8 08:18:11 UTC 2008

Dear all,

I have some troubles running a simulation in the NPT_I ensemble. The
enabling of the STRESS_TENSOR calculation is required, but the
calculation stops after the first SCF cycle with this error message:

** 12:31:53 ERRORL2 in xc:xc_vxc_pw_create processor      0
err=-300   ***
 *** condition FAILED at line
1455                                        ***

In the code, it says that you cannot use GGA functionals with the
STRESS_TENSOR calculation, so I used the PADE functional. When running
a NVT simulation, no problems arise even when the calculation of the
stress tensor in enabled but this doesn't seem to work in NPT_I.

I only have this problem when using QM/MM, with FIST everything runs
fluently without any problem.

Could you help me out on this or give some advice on how to make it



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