Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Peter Blaha]

I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. 


As I said before, you also need to recompile lapw2, lapwso and nmr.

The real
problem was the used cut off energy of -11 Ry in init_lapw. That 
introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors 
in the first two loops. After using the default value of -6 Ry for core 
/ valence separation, scf cycles converge without QTL-B errors and the 
x_nmr initializations starts with less atomic orbitals and  the 
calculations (x_nmr -p) no longer produces forrtl I/O errors.


Yes, such a low E-cut is dangerous and only necessary if you have 
extremely small spheres.


Note: Sometimes it is better to use -ecut 0.999 (or similar). This would 
not use the energy as core/valence separation, but the amount of charge 
inside the sphere for each orbital. In particular for 5d elements this 
is useful as it can put the 4f states into core, but lower energy 5p 
states remain valence.






Thanks again for the help!


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






--
--
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] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Michael Fechtelkord via Wien]

Dear Prof. Blaha,


I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. The real 
problem was the used cut off energy of -11 Ry in init_lapw. That 
introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors 
in the first two loops. After using the default value of -6 Ry for core 
/ valence separation, scf cycles converge without QTL-B errors and the 
x_nmr initializations starts with less atomic orbitals and  the 
calculations (x_nmr -p) no longer produces forrtl I/O errors.



Thanks again for the help!


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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Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[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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Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[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




--
--
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] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Michael Fechtelkord via Wien]

I checked TlF3.in1_nmr  and  TlF3/nmr_q0/nmr_q0.in1. They are identical.


The requested files and the description of what I did I will send to you 
directly as soon as possible.



Best regards,

Michael Fechtelkord


Am 12.11.2023 um 18:27 schrieb Peter Blaha:

I've done NMR for TlCl or TlBr previously. No problem.

Is TlF3.in1_nmr  and  TlF3/nmr_q0/nmr_q0.in1   identical ??

Please send the struct file and the case.in1_nmr to my private email, 
together with a description of what you did.


The error is in lapw1 when it tries to read the case.in1 file. So 
there should be a problem with the case.in1 file or something with 
your lapw1 version.


Regards


Am 12.11.2023 um 12:36 schrieb Michael Fechtelkord via Wien:

Hello Prof. Blaha,


thanks for the reply .. I did run x_nmr -mode in1. I checked the 
case.in1_nmr file and did not find anything suspicious.


I can send the file by direct e-mail if you like. I do not want to 
make the messages for the mailing list unnecessary long.



Best regards,

Michael Fechtelkord*
*

*
*

*
*

*Peter Blaha* peter.blaha at tuwien.ac.at 


/Sat Nov 11 18:26:57 CET 2023/

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Did you forget to run   x_nmr -mode in1 ???

The error is in lapw1, it cannot read the in1 file. All other errors re
follow-up ...

One needs to inspect case.in1_nmr

--
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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--
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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Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Peter Blaha]

I've done NMR for TlCl or TlBr previously. No problem.

Is TlF3.in1_nmr  and  TlF3/nmr_q0/nmr_q0.in1   identical ??

Please send the struct file and the case.in1_nmr to my private email, 
together with a description of what you did.


The error is in lapw1 when it tries to read the case.in1 file. So there 
should be a problem with the case.in1 file or something with your lapw1 
version.


Regards


Am 12.11.2023 um 12:36 schrieb Michael Fechtelkord via Wien:

Hello Prof. Blaha,


thanks for the reply .. I did run x_nmr -mode in1. I checked the 
case.in1_nmr file and did not find anything suspicious.


I can send the file by direct e-mail if you like. I do not want to make 
the messages for the mailing list unnecessary long.



Best regards,

Michael Fechtelkord*
*

*
*

*
*

*Peter Blaha* peter.blaha at tuwien.ac.at 


/Sat Nov 11 18:26:57 CET 2023/

  * Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in
x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

  * Next message (by thread): [Wien] semicore band ranges too large
error: for MoSi2N4

  * *Messages sorted by:* [ date ]
 [ thread ] 
 [ subject ] 
 [ author ] 




Did you forget to run   x_nmr -mode in1 ???

The error is in lapw1, it cannot read the in1 file. All other errors re
follow-up ...

One needs to inspect case.in1_nmr

--
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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--
--
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] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

[Peter Blaha]

Did you forget to run   x_nmr -mode in1 ???

The error is in lapw1, it cannot read the in1 file. All other errors re 
follow-up ...


One needs to inspect case.in1_nmr

Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien:

Hello all,


I got a Fortran error during the lapw 1 / lapw2 subroutines in the 
x_nmr_lapw script. The structures are simple (two atoms, most cubic 
Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in 
the theoretical 19F Chemical shift to compare to the experimental.


The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, 
ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001)


nmr initialization works fine with default parameters. K mesh was set to 
100 k points. The I/O error is listed as follows:


klist    ready

nmr:  klists  done

cd ./nmr_q0  ...  x lapw1 -nmr    -scratch /scratch/WIEN2K/
  forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1

Image  PC    Routine Line    Source
lapw1  004DD47E  Unknown Unknown  Unknown
lapw1  004DC95C  Unknown Unknown  Unknown
lapw1  0042DEBC  find_nloat_ 15  find_nloat_tmp_.F
lapw1  0045CF17  inilpw_ 256  inilpw.f
lapw1  004617D1  MAIN__ 48  lapw1_tmp_.F
lapw1  00405B4D  Unknown Unknown  Unknown
libc-2.31.so   14D053D9E24D  __libc_start_main Unknown  Unknown
lapw1  00405A7A  Unknown Unknown  Unknown
0.004u 0.004s 0:00.02 0.0%  0+0k 16+8io 1pf+0w
error: command   /usr/local/WIEN2K/lapw1 lapw1.def   failed



cd ./nmr_q0  ...  x lapw2  -fermi   -scratch /scratch/WIEN2K/
forrtl: severe (24): end-of-file during read, unit 30, file 
/home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy

Image  PC    Routine Line    Source
lapw2  0050D0E6  Unknown Unknown  Unknown
lapw2  00443014  fermi_ 48  fermi_tmp_.F
lapw2  00496ED7  MAIN__ 416  lapw2_tmp_.F
lapw2  00404ACD  Unknown Unknown  Unknown
libc-2.31.so   14573490924D  __libc_start_main Unknown  Unknown
lapw2  004049FA  Unknown Unknown  Unknown
0.010u 0.007s 0:00.02 50.0% 0+0k 0+320io 1pf+0w
error: command   /usr/local/WIEN2K/lapw2 lapw2.def   failed

...


lapw2    ready

cd ./  ...  x lcore  -f TlF3
  CORE  END
0.023u 0.003s 0:00.02 100.0%    0+0k 0+1592io 1pf+0w

lcore      ready


  EXECUTING: /usr/local/WIEN2K/nmr -case TlF3 -mode current 
-green -scratch /scratch/WIEN2K/   -noco


forrtl: severe (24): end-of-file during read, unit 11, file 
/scratch/WIEN2K/nmr_q0.vector

Image  PC    Routine Line    Source
nmr    00544843  Unknown Unknown  Unknown
nmr    0041BA19  read_vector0_ 21  read_vector_tmp_.F
nmr    00467106  make_current_ 35  make_current_tmp_.F
nmr    0041B706  MAIN__ 28  nmr.f
nmr    0040468D  Unknown Unknown  Unknown
libc-2.31.so   146A73B0924D  __libc_start_main Unknown  Unknown
nmr    004045BA  Unknown Unknown  Unknown

stop error

I don't know if the nmr routine has problems to handle the heavy atoms 
or I just did something wrong. Calculations with lighter atoms work well 
(AlF3, KAlF4, Na2AlF6 etc.)



Best regards,

Michael Fechtelkord



--
--
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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