subject:"\[Wien\] Semicore band ranges too large"

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

2023-11-15 Thread hajar.nejatipoor--- via Wien

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 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 
>  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.bl...@tuwien.ac.at     
> WIEN2k: http://www.wien2k.at 
> WWW: http://www.imc.tuwien.ac.at 
> -
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> 
> SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> 
> 
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
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-- 
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

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

2023-11-14 Thread Peter Blaha


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 
 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.bl...@tuwien.ac.at 
WIEN2k: http://www.wien2k.at 

WWW: http://www.imc.tuwien.ac.at 
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] semicore band ranges too large error: for MoSi2N4

2023-11-14 Thread hajar.nejatipoor--- via Wien

 Dr. Blahasometimes, 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 
 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.bl...@tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at
-
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mosi2n4.in1c
Description: Binary data


mosi2n4.struct
Description: Binary data
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Re: [Wien] semicore band ranges too large error: for MoSi2N4

2023-11-14 Thread Peter Blaha


Again, your message gets too big. You must delete the older content.
---

grep :DIS in case.scf:

:DIS  :  CHARGE DISTANCE  (  0.0122755 for atom3 spin 1) 
0.0083335
:DIS  :  CHARGE DISTANCE  (  0.0117894 for atom3 spin 1) 
0.0077543
:DIS  :  CHARGE DISTANCE  (  0.0405700 for atom1 spin 1) 
0.0200036
:DIS  :  CHARGE DISTANCE  (  0.2010006 for atom1 spin 1) 
0.0741310
:DIS  :  CHARGE DISTANCE  (  0.0164221 for atom1 spin 1) 
0.0107305
:DIS  :  CHARGE DISTANCE  (  0.1052329 for atom1 spin 1) 
0.0370176
:DIS  :  CHARGE DISTANCE  (  0.0075476 for atom1 spin 1) 
0.0021153
:DIS  :  CHARGE DISTANCE  (  0.0848258 for atom1 spin 1) 
0.0300654
:DIS  :  CHARGE DISTANCE  (  0.0018758 for atom1 spin 1) 
0.0007564
:DIS  :  CHARGE DISTANCE  (  0.0008796 for atom3 spin 1) 
0.0006306
:DIS  :  CHARGE DISTANCE  (  0.0013281 for atom3 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.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] semicore band ranges too large error: for MoSi2N4

2023-11-14 Thread Laurence Marks

Looking at your original case.in1, something went very unstable and that
led to the crash. I think some more information might help:
1. What functional are you using?
2. What k-mesh?
3. Spin polarized or not?
4. Are you minimizing positions with -min?
5. Did you change anything in case.in0 & case.in2 or are you using the
defaults?
6. Did you do "grep :NEC *scf" to check that you have the number of
electrons about right?

--
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Nov 14, 2023, 03:18 hajar.nejatipoor--- via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Yes, I use WIEN2k_23.2
> Let me know how are rmt of atoms in structure file which you used.
>
> Sent from Yahoo Mail on Android
> 
>
> On Tue, Nov 14, 2023 at 11:31, 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
> >  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
> >  > mailto:peter.bl...@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:
> >  >0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >  > APW/LAPW)
> >  >0  -1.070.0010 CONT 1
> >  >10.300. 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
> >  >  > Mo1NPT=  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
> >  >  > Si1NPT=  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 1NPT=  781  R0=0.0001 RMT=1.2000   Z:  7.000
> >  >  > LOCAL ROT

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

2023-11-14 Thread Gavin Abo

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 
 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
 > mailto:peter.bl...@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. 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
 >

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

2023-11-14 Thread Peter Blaha

I used exactly the struct file you sent (with your RMTs, even if I would 
not choose them this way).


init -prec 1n
run_lapw
save rkm6
edit case.in1 to change RKmax
run_lapw

no problems.

I do not understand, how you can get your error:  (SELECT E-top/bottom 
not found) when you just change RKMAX. RKmax has nothing to do with 
finding E-parameters.


Does it happen immediately after increasing RKmax ? or after a few 
iterations. How is :DIS in this case ?


Am 14.11.2023 um 10:17 schrieb hajar.nejatipoor--- via Wien:

Yes, I use WIEN2k_23.2
Let me know how are rmt of atoms in structure file which you used.

Sent from Yahoo Mail on Android 



On Tue, Nov 14, 2023 at 11:31, 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
 > mailto:peter.bl...@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 -520.0   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
 >  > mailto:peter.bl...@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. 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
 >  >

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

2023-11-14 Thread hajar.nejatipoor--- via Wien

Yes, I use WIEN2k_23.2Let me know how are rmt of atoms in structure file which 
you used.

Sent from Yahoo Mail on Android 
 
  On Tue, Nov 14, 2023 at 11:31, 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 
>  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
>  > mailto:peter.bl...@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. 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  
> >
>  >
>  >

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

2023-11-14 Thread Peter Blaha

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 
 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
 > mailto:peter.bl...@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. 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  
>

 >
 > -
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at 
 

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 

 >

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] semicore band ranges too large error: for MoSi2N4

2023-11-12 Thread Peter Blaha

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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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] semicore band ranges too large error: for MoSi2N4

2023-11-11 Thread hajar.nejatipoor--- via Wien

 Dear Dr. BlahaThe 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] semicore band ranges too large error: for MoSi2N4

2023-11-11 Thread Peter Blaha


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:
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)

 0   -1.07 0.0010 CONT 1
 10.30 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.atWIEN2k: http://www.wien2k.at
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[Wien] semicore band ranges too large error: for MoSi2N4

2023-11-11 Thread hajar.nejatipoor--- via Wien

Dear Wien2k developers and usersI want to converge RKmax for the monolayer 
MoSi2N4.For Rkm=6, the scf is converged without problem, but when running the 
scf with Rkm=7, the error "'LAPW2' - semicore band-ranges too large, 
ghostbands" appears. I tried with changing muffin tin radii, but the problem 
remained.  I appreciate for any help.
MoSi2N4 structure is:MoSi2N4H   LATTICE,NONEQUIV.ATOMS:  4 187_P-6m2MODE OF 
CALC=RELA unit=bohr  5.502431  5.502431 38.534460 90.00 
90.00120.00ATOM  -1: X=0. Y=0. Z=0.          
MULT= 1          ISPLIT= 4Mo1        NPT=  781  R0=0.1000 RMT=    2.2000   
Z: 42.000LOCAL ROT MATRIX:    1.000 0.000 0.000                     
0.000 1.000 0.000                     0.000 0.000 
1.000ATOM  -2: X=0. Y=0.3334 Z=0.14710600          MULT= 2      
    ISPLIT= 4      -2: X=0.6668 Y=0.3334 Z=0.85289400Si1        NPT=  
781  R0=0.0001 RMT=    2.1000   Z: 14.000LOCAL ROT MATRIX:    1.000 
0.000 0.000                     0.000 1.000 0.000           
          0.000 0.000 1.000ATOM  -3: X=0. Y=0.6667 
Z=0.82807700          MULT= 2          ISPLIT= 4      -3: X=0.3334 
Y=0.6667 Z=0.17192300N 1        NPT=  781  R0=0.0001 RMT=    1.2000   
Z:  7.000LOCAL ROT MATRIX:    1.000 0.000 0.000                     
0.000 1.000 0.000                     0.000 0.000 
1.000ATOM  -4: X=0. Y=0.3334 Z=0.93855400          MULT= 2      
    ISPLIT= 4      -4: X=0.6668 Y=0.3334 Z=0.06144600N 2        NPT=  
781  R0=0.0001 RMT=    1.2000   Z:  7.000LOCAL ROT MATRIX:    1.000 
0.000 0.000                     0.000 1.000 0.000           
          0.000 0.000 
1.000---case.in1c
 is:WFFIL  EF=.7144089124451760 Old .1144089124451760 1.5  (WFFIL, WFPRI, 
ENFIL, SUPWF)  7.00     10   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN 
WF,V-NMT,LIB)  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, 
global APW/LAPW) 0    0.30     0. CONT 1 0   -4.62     0.0001 STOP 1 1    
0.30     0. CONT 1 1   -2.65     0.0010 CONT 1 2    0.30     0.0010 CONT 1  
0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0  
  0.30     0. CONT 1 1    0.30     0. CONT 1  0.30    3  0      (GLOBAL 
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0    0.30     0. CONT 1 
0   -1.07     0.0010 CONT 1 1    0.30     0. CONT 1  0.30    3  0      
(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0    0.30     0. 
CONT 1 0   -1.07     0.0010 CONT 1 1    0.30     0. CONT 1
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Re: [Wien] Semicore band ranges too large

2022-11-19 Thread shamik chakrabarti

Dear Prof. Blaha,

With your advice the simulation is running
smoothly. I have changed the iqtlsave parameter to one again after getting
convergence with zero. However, after changing it to one the simulation
converges smoothly.

Thanks once again.

with kind regards,

On Fri, 18 Nov 2022 at 14:59, Peter Blaha  wrote:

> For small C spheres, the setting of an LO for C-2s may lead to problems,
> in particular when one is not yet self-consistent.
>
>
> If you set iqtlsave to zero for some time, it is fine, but at the end of
> the scf you should switch it back and check if the error is still present.
> Also check for qtl-b warnings.
>
> If the error comes back, it needs a deeper investigation, but probably you
> can remove this error by
>
> i) choosing larger C-RMT (the present structure would allow larger spheres)
>
> ii) removing the C-2s LO (second line for l=0 for all C atoms).
>
>
> Am 18.11.2022 um 08:22 schrieb shamik chakrabarti:
>
> I may solve the problem by setting the iqtlsave parameter to zero in
> case.in2. But upto 8th structure I have obtained converged SCF  by setting
> the iqtlsave to one. Is it proper to set it zero from the 9th structure
> onwards?
>
> On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>
>>  I have tried to optimized a structure with
>> option 7 in x optimize. It ran up to 8th structure well. However during
>> running 9th structure it stops with an error; .
>> " Semicore band ranges too large".
>>
>> I have attached the structure.
>>
>> Looking forward to hearing from you.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Semicore band ranges too large

2022-11-18 Thread Peter Blaha

For small C spheres, the setting of an LO for C-2s may lead to problems, 
in particular when one is not yet self-consistent.



If you set iqtlsave to zero for some time, it is fine, but at the end of 
the scf you should switch it back and check if the error is still 
present. Also check for qtl-b warnings.


If the error comes back, it needs a deeper investigation, but probably 
you can remove this error by


i) choosing larger C-RMT (the present structure would allow larger spheres)

ii) removing the C-2s LO (second line for l=0 for all C atoms).


Am 18.11.2022 um 08:22 schrieb shamik chakrabarti:
I may solve the problem by setting the iqtlsave parameter to zero in 
case.in2. But upto 8th structure I have obtained converged SCF  by 
setting the iqtlsave to one. Is it proper to set it zero from the 9th 
structure onwards?


On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti 
 wrote:


Dear Wien2k users,

                         I have tried to optimized a structure
with option 7 in x optimize. It ran up to 8th structure well.
However during running 9th structure it stops with an error; .
" Semicore band ranges too large".

I have attached the structure.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
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Re: [Wien] Semicore band ranges too large

2022-11-17 Thread shamik chakrabarti

I may solve the problem by setting the iqtlsave parameter to zero in
case.in2. But upto 8th structure I have obtained converged SCF  by setting
the iqtlsave to one. Is it proper to set it zero from the 9th structure
onwards?

On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>  I have tried to optimized a structure with option
> 7 in x optimize. It ran up to 8th structure well. However during running
> 9th structure it stops with an error; .
> " Semicore band ranges too large".
>
> I have attached the structure.
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Semicore band ranges too large

2022-11-17 Thread shamik chakrabarti

Dear Wien2k users,

 I have tried to optimized a structure with option
7 in x optimize. It ran up to 8th structure well. However during running
9th structure it stops with an error; .
" Semicore band ranges too large".

I have attached the structure.

Looking forward to hearing from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


Si_Li_abcG_initial.struct
Description: Binary data
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Re: [Wien] semicore band-ranges too large problem

2015-03-02 Thread Gavin Abo

I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to 
be in the origin 2 setting, but it looks like you have entered them in 
the origin 1 setting.  You can use Bilbao Crystallographic Server's 
SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like 
VESTA [ http://jp-minerals.org/vesta/en/download.html ] to convert 
between the two different settings.


On 3/2/2015 12:23 AM, Lyudmila Dobysheva wrote:

On 02.03.2015 08:20, bayarr temuujin wrote:

I am working on TiO2 Anatase and when i run SCF i get semicore
band-ranges too large error. Wien2k version is 13.1. I have attached my
in1, struct, scf files.


I cannot understand the problem.
But I have looked at the structure in xcrysden and IMHO it looks 
strange and the interatomic distances are unusual for oxides. Are you 
sure in the structure? Wikipedia gives another picture. See attachment.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
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http://ftiudm.ru/content/view/25/103/lang,english/
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[Wien] semicore band-ranges too large problem

2015-03-01 Thread bayarr temuujin

Dear All,
I am working on TiO2 Anatase and when i run SCF i get semicore band-ranges too 
large error. Wien2k version is 13.1. I have attached my in1, struct, scf files. 
Please help me on this.
Best regards,Temuujin Bayaraa
Researcher
Institute of Physics and Technology,
Mongolian Academy of Sciences

TiO2_Anatase_HF2.in1
Description: Binary data


TiO2_Anatase_HF2.scf1
Description: Binary data


TiO2_Anatase_HF2.struct
Description: Binary data


TiO2_Anatase_HF2.scf2
Description: Binary data
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Re: [Wien] semicore band-ranges too large problem

2015-03-01 Thread Lyudmila Dobysheva


On 02.03.2015 08:20, bayarr temuujin wrote:

I am working on TiO2 Anatase and when i run SCF i get semicore
band-ranges too large error. Wien2k version is 13.1. I have attached my
in1, struct, scf files.


I cannot understand the problem.
But I have looked at the structure in xcrysden and IMHO it looks strange 
and the interatomic distances are unusual for oxides. Are you sure in 
the structure? Wikipedia gives another picture. See attachment.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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[Wien] semicore band ranges too large error

2013-12-04 Thread Torsten Weissbach

Dear all,

after switching to Wien2k_13, I frequently get the semicore band ranges
too large error, often during relaxation. Though I can understand why
that should not happen, can you explain what could have gone wrong that
it appears and how the source of this error can be traced?

Best regards,
Torsten

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Re: [Wien] semicore band ranges too large error

2013-12-04 Thread tran


This check was introduced recently to detect ghost bands.
If this problem appears at the very beginning of the SCF iteration
for a new geometry then there is probably no problem of ghost bands.
This is just the starting density which is not good.

To avoid the stop of the calculation, in case.in2 set the value of
iqtlsave to 0.

F. Tran


On Wed, 4 Dec 2013, Torsten Weissbach wrote:


Dear all,

after switching to Wien2k_13, I frequently get the semicore band ranges
too large error, often during relaxation. Though I can understand why
that should not happen, can you explain what could have gone wrong that
it appears and how the source of this error can be traced?

Best regards,
Torsten

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Re: [Wien] Semicore band ranges too large

Re: [Wien] Semicore band ranges too large

Re: [Wien] Semicore band ranges too large

[Wien] Semicore band ranges too large

Re: [Wien] semicore band-ranges too large problem

[Wien] semicore band-ranges too large problem

Re: [Wien] semicore band-ranges too large problem

[Wien] semicore band ranges too large error

Re: [Wien] semicore band ranges too large error

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