Dear Wien2k community, I am trying to calculate the dielectric function for wurtzite GaP using -hf and -so as previously discussed ( http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html ). There was a shut down of the machine during the hf execution in the first step of the calculation ( run_lapw -hf ... ). When the machine came back, I removed the case.vectorhf (case.vectorhf_old is still there) and case.energyhf. Then, I executed
run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200 trying to restart the calculation (non-parallel execution due to the HF x SO issue discussed in the previous messages above). The calculation restarted without a problem, but when the the case.vectorhf reached 187MB (less than a half of the expected size, see below) I got an error. -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf -rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33 GaPwurtHSE-DielSO-1.vectorhf_old The only related error message I found it was: error in calc_h: info not equal to 0 I am probably making a mistake when restarting the calculation and I would really appreciate any help with this issue. Many thanks in advance. All the best, Luis
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