[Wien] semicore band ranges too large error: for MoSi2N4
hajar.nejatipoor at yahoo.com
hajar.nejatipoor at yahoo.com
Wed Nov 15 09:35:02 CET 2023
Thank you Dr. BlahaThis work well.All the best for you.
Sent from Yahoo Mail on Android
On Wed, Nov 15, 2023 at 0:32, Peter Blaha<peter.blaha at tuwien.ac.at> wrote: Well, at the end it is exactly as I said:
Your manual RMT settings are very bad. One of the rules is, that
smallest and largest RMTs must not be too different.
With your spheres you get "effective" R(Si)Kmax of more than 12 and this
gives numerical linear dependency.
With your struct file: RMT(N)=1.2 (Si)=2.1
init
set RKmax=7
run
----> gives the semicore error you describe due to some ghostbands.
init
run
save rkm6
set RKmax=7
run
---> runs through and converges.
However, increasing RKmax to 8 gives ghost bands again.
---------------------------------
setrmt
cp case.struct_setrmt case.struct ( similar RMTs for Si and N, around 1.6)
init -ecut -8 (to avoid core leakage)
set rkmax=7
run
---> converges without problems. One can increase Rkmax further to 8 and
even 9.
----------------------------------
PS: These ghostbands are located in the interstital, give no qtl-b
errors. Once such a state is taken into the density, you get these
"select"-errors.
Am 14.11.2023 um 19:19 schrieb hajar.nejatipoor--- via Wien:
> Dr. Blaha
> sometimes, *semicore* error appears in iteration3, sometime in 6, and
> ... (with changing rmts).
>
> I tried with the struct attached here and the default init_lapw. After
> finalized initialization, I changed RKm=7 (and Emax=3) in case.in1c
> attached here, and run dstart. This time, semicore error was appeared in
> the *first* iteration!
> I have been confused why?
> (I see that default init_lapw for above setting (RKm=7 and Emax=3))
> contains 24 kpoints. and error is appeared.
> (In another scf with above struct (RKm=7 and Emax=1.5), default number
> of kpoints was 7! ). and scf ended successfully.
>
> May this error be dependent on the number of k-point and the number of
> cores in .machines file?
> .machines file in two calculations contained 7 cores.
> On Tuesday, November 14, 2023 at 03:08:50 PM GMT+3:30, Peter Blaha
> <peter.blaha at tuwien.ac.at> wrote:
>
>
> Again, your message gets too big. You must delete the older content.
> -------------------------------------------------------
>
> grep :DIS in case.scf:
>
> :DIS : CHARGE DISTANCE ( 0.0122755 for atom 3 spin 1)
> 0.0083335
> :DIS : CHARGE DISTANCE ( 0.0117894 for atom 3 spin 1)
> 0.0077543
> :DIS : CHARGE DISTANCE ( 0.0405700 for atom 1 spin 1)
> 0.0200036
> :DIS : CHARGE DISTANCE ( 0.2010006 for atom 1 spin 1)
> 0.0741310
> :DIS : CHARGE DISTANCE ( 0.0164221 for atom 1 spin 1)
> 0.0107305
> :DIS : CHARGE DISTANCE ( 0.1052329 for atom 1 spin 1)
> 0.0370176
> :DIS : CHARGE DISTANCE ( 0.0075476 for atom 1 spin 1)
> 0.0021153
> :DIS : CHARGE DISTANCE ( 0.0848258 for atom 1 spin 1)
> 0.0300654
> :DIS : CHARGE DISTANCE ( 0.0018758 for atom 1 spin 1)
> 0.0007564
> :DIS : CHARGE DISTANCE ( 0.0008796 for atom 3 spin 1)
> 0.0006306
> :DIS : CHARGE DISTANCE ( 0.0013281 for atom 3 spin 1)
> 0.0008331
>
> after iteration 3, the semicore error is appeared for rkm=7.
> ------------------------------------------------------------------
>
> Nobody knows what you were sending. Is this from the RKM=6 calculation ?
>
> You have done a scf with RKmax=6. This should be saved.
>
> Then you have an empty scffile, and you should increase RKmax to 7 and
> run the scf.
> If the error occurs after iteration 3, we expect to see exactly 3 lines.
>
> ???
> Did you ever save the rkm6 results ?
>
> restore them in a new directory, increase rkmax and then run_lapw.
> When it crashes, show us :dis.
>
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
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Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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