<div dir="ltr"><div><div><div><div><div><div><div>Dear Prof. Blaha,<br><br></div> Thank you again !<br></div> I have 3 k-points and each k-point gives rise to an MPI calculation with 9 processors. I believe that LAPW1 results are written in case.scf1_1, case.scf1_2 and case.scf1_3 for each k-point and after each iteration, these files are added to case.scf and "cleaned".<br></div> For some reason, only the Gamma point results are present in case.scf. Anyway, I could notice that the lowest Gamma eigenvalues have an abrupt change in the last iteration what probably caused the calculation interruption (iqtlsave=1).<br></div> I will increase the effective RKmax to 3.0, following your recommendation and hoping that this can solve the problem.<br></div> Thank you for your help.<br></div> All the best,<br></div> Luis<br> <br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-09-28 9:42 GMT-03:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">For sure the effective RKmax=2.37 is too small.<br>
<br>
You will have to go mpi-parallel.<br>
<br>
Otherwise, check your eigenvalues at the different k-points.<br>
<br>
With only C,N,H you can identify each eigenvalue and of course the low lying eigenvalues should change very little for different k-points ...<span class=""><br>
<br>
On 09/27/2017 08:18 PM, Luis Ogando wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Prof. Blaha,<br>
<br>
Thank you very much for your help !<br>
Do not worry ! I removed only the l=0 lo orbitals for C. The "<br>
0 -0.70 0.002 CONT 1 " lines were preserved.<br>
Yes, I used RKmax=3.0 , but it was reduced to RKM= 2.37 due to<br>
NMATMAX. Do you believe that this can be related to the "effective"<br>
RKmax value ? I can increase NMATMAX, recompile LAPW1 and try again, but<br>
I would like your opinion before starting such a time consuming calculation.<br>
During optimization, when Gamma was the only k-point, I tested the<br>
basis size through an SCF cycle (MSR1) with an intermediary structure<br></span>
*and iqtlsave = 1.* In that case, the effective RKmax was 2.38 and the<span class=""><br>
calculation converged without a problem, but the RMT's were smaller than<br>
now (0.98 (C), 1.18 (N) and 0.64 (H)).<br>
Is there any other parameter that you would like to know ?<br>
Thank you again.<br>
All the best,<br>
Luis<br>
<br>
2017-09-27 1:49 GMT-03:00 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br></span>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien<wbr>.ac.at</a>>>:<div><div class="h5"><br>
<br>
As I said, iqtlsave should ONLY be used in very special cases (high<br>
pressure). It usually is a hint for ghostbands and one should not<br>
switch it of.<br>
<br>
I don't think the problems come from a not optimized structure,<br>
except when the positions would be extremely wrong.<br>
<br>
The RMTs are probably ok.<br>
<br>
When I say, you should remove the lo for C, l=0, I meant to remove<br>
the line with l=0 and 0.30 as energy parameter, but keep the line<br>
with -0.7xx.<br>
<br>
PS: I hope you reduced RKMax to 3 (or for the beginning to save time<br>
during crude position optimization even 2.75)<br>
<br>
Am 26.09.2017 um 19:31 schrieb Luis Ogando:<br>
<br>
Dear Prof. Blaha,<br>
<br>
Thank you very much for your response !<br>
The molecule has 100 atoms and the only symmetry operation<br>
is identity. You can imagine the computation time required for<br>
optimization. I turned "iqtlsave" off during optimization in<br>
order to avoid interruption due to fortuitous atom displacement.<br>
Anyway, after getting the relaxed structure, I turned it on<br>
again (and got the problem).<br>
The RMT's I am using are 1.25 (C), 1.24 (N) and 0.67 (H).<br>
These values were suggested by init_lapw.<br>
As you previewed, l=0 local orbitals for C are problematic<br>
and I removed them during optimization. I also removed the l=0<br>
local orbitals for N and kept the same basis set for the next<br>
calculations, with the optimized structure.<br>
I believe that it is important to say that I got the error<br>
message on the SCF cycle number 25 after energy convergence on<br>
cycle 23 (-ec 0.0001 -cc 0.0001). During optimization I used<br>
"-ec 0.001 -cc 0.001 -fc 1.0" . Do you believe that the problem<br>
can be related to a "non" fully relaxed structure ?<br>
Thank you again !<br>
All the best,<br>
Luis<br>
<br>
<br>
2017-09-25 16:57 GMT-03:00 Peter Blaha<br>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien<wbr>.ac.at</a>><br></div></div>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien<wbr>.ac.at</a><div><div class="h5"><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien<wbr>.ac.at</a>>>>:<br>
<br>
Yes, worry !!<br>
<br>
Why did you change iqtlsave in the first place ? It is not<br>
sace and<br>
ment only for special cases like very large pressure.<br>
<br>
I guess you had spurious ghost bands and most likely the<br>
problems<br>
come form the small C sphere and the l=0 LO on Carbon.<br>
Remove the C l=0 local orbital.<br>
<br>
<br>
Am 25.09.2017 um 20:56 schrieb Luis Ogando:<br>
<br>
Dear Wien2k community,<br>
<br>
My system is a molecule (H, C and N) with vacuum<br>
along "y"<br>
and "z".<br>
After optimizing the structure using only the Gamma<br>
point<br>
(large cell) and iqtlsave = 0, I am trying to get the<br>
DOS using<br>
more k-points.<br>
To do this, I turned iqtlsave on (iqtlsave=1) and I am<br>
getting the message "LAPW2: semicore band-ranges too large".<br>
Should I worry about this ?<br>
Thank you very much.<br>
All the best,<br>
Luis<br>
<br>
<br>
<br>
<br>
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