Try eventually that:
-save the calculation (save_lapw some_name) and rename
GaPwurtHSE-DielSO-1.vectorhf_old as some_name.vectorhf
-create a new fresh directory where you copy the files some_name.*
-restore the calculation (restore -f some_name)
-restart the calculation
But I'm afraid that it won't work if case.energyhf is not complete.
On Thursday 2017-05-18 13:29, Luis Ogando wrote:
Date: Thu, 18 May 2017 13:29:42
From: Luis Ogando <lcoda...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <firstname.lastname@example.org>
To: A Mailing list for WIEN2k users <email@example.com>
Subject: [Wien] Restarting HF with SO
Dear Wien2k community,
I am trying to calculate the dielectric function for wurtzite GaP using -hf
and -so as previously discussed (
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,
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