[Wien] NMR calculation

[Ary Ferreira]

Please,

I'm trying to compute the NMR chemical shifts of a compound with the
version 14.2. I'm doing it in parallel with two nodes (machineA and
machineB), each one with 16 cores. So, I prepared a .machines file like
this:

1:machineA:1
... plus 15 identical lines
1:machineB:1
... plus 15 identical lines
granularity:1
extrafine:1

In such conditions, the SCF converges in about 1:30 hours. To run it, I set
the structural information with the makestruct script and used the
init_lapw script with the option -b. Then, I run WIEN2k with:

run_lapw -p -fc 1

After that, I used the following command to setup the NMR-LOs:

x_nmr_lapw -mode in1 -focus Li

And finally:

x_nmr_lapw -p

However, the NMR calculation had not been after 4 hours. My first question
is: can I check the parallel execution of nmr as can be done for lapw1 and
lapw2 with their respective testpara*_lapw scripts?

The second question is: is it possible to restart this NMR calculation?

Thank you very much!

Ary Ferreira
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