Send me your struct file and a short description of your input parameters
(if different from defaults) to my private email.
Am 22.12.2014 um 05:18 schrieb Shafqat Hussain Shah:
Just want to update the status of my calculation.
I followed the suggestion that I should first use MSR1 and converge it with low
tolerances before starting with MSR1a for the optimization of internal
parameters. So I ran as
a> runsp_lapw -p -i 999 -ec 0.0001 -cc 0.05 -NI ===>>>(converged after 27
iterations)
b> Changed MSR1 to MSR1a in case.inm and ran as
runsp_lapw -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.5 -NI ====> (No signs of
convergence whatsoever even after 281 more iterations. Charge convergence at
best is less
then 0.01 and fluctuating.)
Therefore, it seems that given suggestion does no work and my problem still
persists.
I am going to try Prof Marks suggestion of changing TETRA to TEMPS with 0.0018.
I am worried that I do not have a clue of the problem. In my opinion it should
work without any problem as it worked for structures generated by the OPTIMIZER.
Any suggestion/ideas are warmly welcomed. I understand it is hard to comment
without complete input/output files, but their sizes are larger than permitted
sizes for the
mailing list. Please let me know about any information that you need I would
be happy to provide it.
Best,
Thanks in advance.
Dr. Shafqat
On 16 December 2014 at 15:24, Shafqat Hussain Shah <[email protected]
<mailto:[email protected]>> wrote:
Ok.
Perhaps I was wrong in understanding that MSR1a could be started without
first using MSR1.
Now I have started a scf calculation with MSR1 and low charge tolerance. If
it converges then I will restart it with MSR1a.
Cheers,
On 16 December 2014 at 15:05, Lyudmila Dobysheva <[email protected]
<mailto:[email protected]>> wrote:
On 16.12.2014 13:51, Shafqat Hussain Shah wrote:
In my case when I am using
MSR1a from the start I have following first and last twenty
iterations
And again: why you are using MSR1a from the start? This is wrong. Your
atoms are moved in the first iterations to an absolutely wrong positions, and
then very slow
return to correct ones.
Best regards
Lyudmila Dobysheva
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