Re: [Wien] semicore band ranges too large error: for MoSi2N4

2023-11-13 Thread hajar.nejatipoor--- via Wien 
 Dear Dr. BlahaI 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 
 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 -520.0   E-top -520.0
> 
> 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 
>  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. 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 90.00 90.00120.00
>  > ATOM  -1: X=0. Y=0. Z=0.
>  >            MULT= 1          ISPLIT= 4
>  > Mo1        NPT=  781  R0=0.1000 RMT=    2.2000   Z: 42.000
>  > LOCAL ROT MATRIX:    1.000 0.000 0.000
>  >                       0.000 1.000 0.000
>  >                       0.000 0.000 1.000
>  > ATOM  -2: X=0. Y=0.3334 Z=0.14710600
>  >            MULT= 2          ISPLIT= 4
>  >        -2: X=0.6668 Y=0.3334 Z=0.85289400
>  > Si1        NPT=  781  R0=0.0001 RMT=    2.1000   Z: 14.000
>  > LOCAL ROT MATRIX:    1.000 0.000 0.000
>  >                       0.000 1.000 0.000
>  >                       0.000 0.000 1.000
>  > ATOM  -3: X=0. Y=0.6667 Z=0.82807700
>  >            MULT= 2          ISPLIT= 4
>  >        -3: X=0.3334 Y=0.6667 Z=0.17192300
>  > N 1        NPT=  781  R0=0.0001 RMT=    1.2000   Z:  7.000
>  > LOCAL ROT MATRIX:    1.000 0.000 0.000
>  >                       0.000 1.000 0.000
>  >                       0.000 0.000 1.000
>  > ATOM  -4: X=0. Y=0.3334 Z=0.93855400
>  >            MULT= 2          ISPLIT= 4
>  >        -4: X=0.6668 Y=0.3334 Z=0.06144600
>  > N 2        NPT=  781  R0=0.0001 RMT=    1.2000   Z:  7.000
>  > LOCAL ROT MATRIX:    1.000 0.000 0.000
>  >                       0.000 1.000 0.000
>  >                       0.000 0.000 1.000
> 
> -- 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.at     
> WIEN2k: http://www.wien2k.at 
> WWW: http://www.imc.tuwien.ac.at 
> 
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Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

2023-11-13 Thread Michael Fechtelkord via Wien 

Dear Prof. Blaha,


thanks for the fast reply. I will try that later. Currently calculations 
are running. I wanted to calculate the 19F chemical shift for TlF3 just 
as a model compound for experimental / computational shift correlations. 
So it is not that important for my work.



Thanks again and best regards,

Michael Fechtelkord


Am 12.11.2023 um 23:28 schrieb Peter Blaha:

Once I've seen your in1 file, the solution is probably very simple:

I did not know that you included the 4f states of Tl (near -8 Ry) as 
valence.
The nmr code constructs by default NMR-local orbitals up to 
"l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in 
the regular case.in1


While this is possible, it requires to recompile lapw1/2,nmr with a 
modified parameter  LOMAX =4 (param.inc in lapw1, in other codes in 
modules - do a search).


This is necessary if you handle 4f elements or early 5d metals, 
however, I very much doubt that it is a good idea to include the 4f 
states for Tl (with RMT=2.5) as valence.  I would not use -ecut -11.
All it produces is noise as the 4f convergence can be quite 
problematic and SO effects might be of importance.


Best regards
Peter Blaha

Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord:

Lieber Herr Blaha,

schon mal vorab herzlichen Dank für die schnelle Hilfe auch am 
Wochenende. Anbei die gewünschten Daten und folgendermaßen bin ich 
vorgegangen:


im Verzeichnis TlF3

1) cif2struct TlF3.cif

2) Kontrolle und Nachbearbeitung mit struct generator in w2web

3) rmt gesetzt mit 0% Reduktion in w2web struct Generator (set 
automatically RMT and continue editing)


4) Structfile abgeschlossen (save file and cleanup)

Weiter im Terminalfenster:

5) init_lapw -b -rkmax 7 -numk 1000 -ecut -11 (endete mit ok)

6) run_lapw -p -ec 0.0001 -cc 0.0001 (konvergierte nach ca. 13 Zyklen)

7) save_lapw TlF3_pbe_rkmax_7_numk_1000_ecut_11_cc_0001

8) x kgen auf 1 k points (habe es auch mit weniger probiert, 
daran liegt es wohl nicht)


9)  x_nmr_lapw -mode in1

10)  x_nmr_lapw -p

Ich hänge auch das cif File und das machines File der Vollständigkeit 
halber an. NTMATMAX ist 4, NUME 6000, OMP_NUM_THREADS 2



Sollten Sie zusätzliche Daten benötigen, schreiben Sie mich kurz an.


Viele Dank schon mal und einen guten Wochenstart

wünscht

Michael Fechtelkord





--
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email: michael.fechtelk...@ruhr-uni-bochum.de
Web Page: 
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/

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