[Wien] semicore band ranges too large error: for MoSi2N4
Gavin Abo
gabo13279 at gmail.com
Tue Nov 14 10:41:10 CET 2023
I suppose the modified l2main.F to SRC_lapw2 for WIEN2k 23.2 won't
affect this particular case, but if one wants to try it out to know for
sure, I have posted the patch file for it today at [1] or put the link
in the README at [1] that directs to the mailing list post with the
l2main.F.gz file if preferred instead.
I think I got a WIEN2k 23.2 patch file at [1] for those reported so far
except for fixes to the ELF [2] and NMR [3] that looked planned for a
future WIEN2k release.
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/23.2
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22070.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22468.html
Kind Regards,
Gavin
WIEN2k user
On 11/14/2023 1:00 AM, Peter Blaha wrote:
> As I wrote before: I cannot reproduce this. For me it converges fine
> even with RKmax=7. No errors. Thus, I don't know how to help you.
>
> Are you using WIEN2k_23.2 ??
>
>
> Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:
>> Dear Dr. Blaha
>> I act as you said, but the problem "LAPW2' - semicore band-ranges too
>> large, ghostbands" exists again!!
>> LO for N-2s orbitals in case.in1c were removed, but it worked just
>> for rkm=6 (with or without LO for N).
>> I tried your way with changing rmt of atoms but the problem remained.
>>
>> I tried a normal scf with RKm=7, from the beginning, at a different
>> directory, but nothing was changed. Just, crashing LAPW2 is postponed
>> in some more cycles.
>> On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter Blaha
>> <peter.blaha at tuwien.ac.at> wrote:
>>
>>
>> I tried your struct file, converged with RKM=6, saved, increased RKMax
>> to 7 and continued with run_lapw.
>> No problem. As expected with your RMTs rather small change from 6 to 7
>> and quick convergence.
>>
>> You must have changed something else, like mixing a density with
>> different RMTs, .... ????
>>
>>
>> Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien:
>> > Dear Dr. Blaha
>> > The way you proposed, just worked for RKm=6, and the error below
>> > appeared for the case of RKm=7:
>> > 'SELECT' - no energy limits found for atom 1 L= 0
>> > 'SELECT' - E-bottom -520.00000 E-top -520.00000
>> >
>> > It is worth to mention that since for Si-muffin tin radius 1.68,
>> there
>> > is a huge charge leak out, I set the muffin tin raddii as:
>> >
>> > 1 42.0 2.12 2.2
>> > 2 14.0 1.68 2.1
>> > 3 7.0 1.61 1.2
>> > 4 7.0 1.60 1.2
>> >
>> > On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha
>> > <peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>> wrote:
>> >
>> >
>> > First of all, setrmt gives:
>> > 1 42.0 2.12 2.12
>> > 2 14.0 1.68 1.68
>> > 3 7.0 1.61 1.60
>> > 4 7.0 1.60 1.60
>> >
>> > So the N radii are much larger and Si and Mo smaller.
>> >
>> > It might be that the ghostband comes from N-2s, as the small RMT
>> may not
>> > allow for 2 radial functions. You could try to remove the LO for N-s
>> > (only keep:
>> > 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> > APW/LAPW)
>> > 0 -1.07 0.0010 CONT 1
>> > 1 0.30 0.0000 CONT 1
>> > for the N atoms (maybe use instead a HDLO).
>> >
>> >
>> > Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien:
>> > > MoSi2N4
>> > > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2
>> > > MODE OF CALC=RELA unit=bohr
>> > > 5.502431 5.502431 38.534460 90.000000 90.000000120.000000
>> > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> > > MULT= 1 ISPLIT= 4
>> > > Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000 Z: 42.000
>> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > > 0.0000000 1.0000000 0.0000000
>> > > 0.0000000 0.0000000 1.0000000
>> > > ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600
>> > > MULT= 2 ISPLIT= 4
>> > > -2: X=0.66666668 Y=0.33333334 Z=0.85289400
>> > > Si1 NPT= 781 R0=0.00010000 RMT= 2.1000 Z: 14.000
>> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > > 0.0000000 1.0000000 0.0000000
>> > > 0.0000000 0.0000000 1.0000000
>> > > ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700
>> > > MULT= 2 ISPLIT= 4
>> > > -3: X=0.33333334 Y=0.66666667 Z=0.17192300
>> > > N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000
>> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > > 0.0000000 1.0000000 0.0000000
>> > > 0.0000000 0.0000000 1.0000000
>> > > ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400
>> > > MULT= 2 ISPLIT= 4
>> > > -4: X=0.66666668 Y=0.33333334 Z=0.06144600
>> > > N 2 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.000
>> > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > > 0.0000000 1.0000000 0.0000000
>> > > 0.0000000 0.0000000 1.0000000
>> >
>> > --
>> >
>> --------------------------------------------------------------------------
>> > 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>
>> <mailto:peter.blaha at tuwien.ac.at>
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>> >
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>> --
>> --------------------------------------------------------------------------
>>
>> 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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>> -------------------------------------------------------------------------
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>
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