Dear Wien2k users,
I want to minimization the atomic position of oxide based material, in
which, i follow the procedure like
init_lapw
run_lapw -fc 1
then in the force conversion criteria, it gives the error like (i am using
Wien2k 16.1 version)
*ec cc and fc_conv 1 1 0in cycle 6 ETEST: .0700523450000000 CTEST:
.948497 LAPW0 END LAPW1 ENDFOURIR2 - Error*
please suggest me the possible reason...
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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