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
Hi,
x_nmr runs in stages. First, it executes 7 lapw1 runs, in nmr_* directories
(nmr_q0, nmr_pqx ), can you see it? After that it will start nmr program,
that calculates induced current. Both lapw1 and nmr are executed in parallel,
in your case it is only k-point parallelization. Files
Dear Professor Blaha,
I do not know what I did, I moved to WIEN2k 11, then to 14.2 again and
now it seems to be working fine!
Thank your time and sorry for the trouble!!!
Pablo de la Mora
De:
I am still following up on my attempts at running a hybrid calculation. After
seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have
attempted again with four Ifiniband-connected nodes, each with 24 cores to
carry out a PBE calculation. There are a total of four k-points
As suggested I have calculated a hybrid functional for the MgO primitive cell.
My .machines file was
#
lapw0:localhost:2
8:localhost:2
8:draco-ib:2
granularity
extrafine:1
and my MgO.inhf file looks like
0.25 alpha
Tscreened (T) or unscreened (F)
0.165lambda
9
Dear Professor Blaha,
I did not answer your mail since you put an earlier date, 20 oct 2014,
and I did not see it.
I do not know what is happening to my WIEN2k, here is the Fe3O4
DOS-Fe3O4-up Do you want to plot both spins at once: YES with neg spin-dn
DOS: YES
Dear all.
I'm a new user of WIEN2k. I installed WIEN2k
13.1. in ubuntu 14.04.I tried to run the TiC example as per the Quick
Start instructions in the User's Guide. But it doesn't work. I tried
to run SCF cycle and I got the following this error:
hup: Command not found.
STOP LAPW0 END
STOP
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