Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Please read your own email!

It is telling you that your compiler does not accept -fallow-argument-mismatch,
which you have included in your compile line option. You should:
1) Do a Google or similar search on -fallow-argument-mismatch to understand.
2) Do fg5 -- help or similar and read it to see what options your compiler
has.
3) Remove it from the options and see if that works.

Read! Learn!
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Thu, Sep 30, 2021, 2:34 AM <413119...@nitt.edu> wrote:

>
> Respected sir,
>
>  while compiling Wien2k 21.1 i am getting the
> following errors after compiliation.
>
>
> SRC_dstart/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_dstart/compile.msg:make[1]: *** [Makefile:139: module.o] Error 1
> SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
> SRC_hf/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
> SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
> SRC_hf/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
> SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
> SRC_lapw0/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw0/compile.msg:make[1]: *** [Makefile:171: modules.o] Error 1
> SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
> SRC_lapw1/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
> SRC_lapw1/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
> SRC_lapw2/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
> SRC_lapw2/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
> SRC_lapwso/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapwso/compile.msg:make[1]: *** [Makefile:152: reallocate.o] Error 1
> SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
> SRC_nlvdw/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: modules.o] Error 1
> SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
> SRC_nmr/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
> SRC_nmr/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2
>
> Quoting Laurence Marks :
>
> >
> https://urldefense.com/v3/__http://www.wien2k.at/reg_user/wien2k_download__;!!Dq0X2DkFhyF93HkjWTBQKhk!B4B4XC7G57tsF80tN_CoOfY3Li1mOlkehwimXcgZCOINot9rOUpzIoFBhrpwCx0Q8QCeLg$
> >
> > On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
> >>
> >> Yes sir.
> >>
> >> Quoting Laurence Marks :
> >>
> >> > Do you have a licence?
> >> >
> >> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >> >>
> >> >> Let me try sir.So to do AFM calculation may i have to install wien2k
> >> >> 21.If so how to do?
> >> >> Thanking u in advance
> >> >>
> >> >> Quoting Laurence Marks :
> >> >>
> >> >> > We might be confusing this.
> >> >> >
> >> >> > My suggestion: do a standard ferromagnetic calculation of the
> >> conventional
> >> >> > cell. Straight PBE for this and AFM will be horribly wrong for the
> 4f
> >> >> > (metallic), but will give you a starting point. You will have
> >> to 

Re: [Wien] Error while doing AFM calculation

[413119008]

Respected sir,

while compiling Wien2k 21.1 i am getting the  
following errors after compiliation.



SRC_dstart/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_dstart/compile.msg:make[1]: *** [Makefile:139: module.o] Error 1
SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
SRC_lapw0/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw0/compile.msg:make[1]: *** [Makefile:171: modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
SRC_lapwso/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapwso/compile.msg:make[1]: *** [Makefile:152: reallocate.o] Error 1
SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
SRC_nlvdw/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: modules.o] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2

Quoting Laurence Marks :


http://www.wien2k.at/reg_user/wien2k_download

On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:


Yes sir.

Quoting Laurence Marks :

> Do you have a licence?
>
> On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>>
>> Let me try sir.So to do AFM calculation may i have to install wien2k
>> 21.If so how to do?
>> Thanking u in advance
>>
>> Quoting Laurence Marks :
>>
>> > We might be confusing this.
>> >
>> > My suggestion: do a standard ferromagnetic calculation of the  
conventional

>> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
>> > (metallic), but will give you a starting point. You will have  
to learn how

>> > to use -eece or +U
>> >
>> > _
>> > Professor Laurence Marks
>> > "Research is to see what everybody else has seen, and to think  
what nobody

>> > else has thought", Albert Szent-Györgyi
>> > http://www.numis.northwestern.edu
>> >
>> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>> >
>> >> Correction below as some text was missing.
>> >>
>> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> >> (thus your R-3m might be effected by it).
>> >>
>> >> The fix might have been the
>> >>
>> >> SRC_lapw1: coors.f
>> >>
>> >> seen under VERSION_21: 10.4.2021 on the updates page:
>> >>
>> >>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$

>> >>
>>  

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

http://www.wien2k.at/reg_user/wien2k_download

On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
>
> Yes sir.
>
> Quoting Laurence Marks :
>
> > Do you have a licence?
> >
> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >>
> >> Let me try sir.So to do AFM calculation may i have to install wien2k
> >> 21.If so how to do?
> >> Thanking u in advance
> >>
> >> Quoting Laurence Marks :
> >>
> >> > We might be confusing this.
> >> >
> >> > My suggestion: do a standard ferromagnetic calculation of the 
> >> > conventional
> >> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> >> > (metallic), but will give you a starting point. You will have to learn 
> >> > how
> >> > to use -eece or +U
> >> >
> >> > _
> >> > Professor Laurence Marks
> >> > "Research is to see what everybody else has seen, and to think what 
> >> > nobody
> >> > else has thought", Albert Szent-Györgyi
> >> > http://www.numis.northwestern.edu
> >> >
> >> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
> >> >
> >> >> Correction below as some text was missing.
> >> >>
> >> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> >> >> (thus your R-3m might be effected by it).
> >> >>
> >> >> The fix might have been the
> >> >>
> >> >> SRC_lapw1: coors.f
> >> >>
> >> >> seen under VERSION_21: 10.4.2021 on the updates page:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
> >> >>
> >> 
> >> >>
> >> >> If you are using gfortran to compile WIEN2k, I also have the nn patch 
> >> >> for
> >> >> WIEN2k 21.1 at:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
> >> >>
> >> 
> >> >>
> >> >> A read your P1 struct file ran fine with WIEN2k 21.1:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
> >> >>
> >> 
> >> >>
> >> >> So you will probably want to try the newer 21.1 version.  If the error
> >> >> still happens in 21.1 and it is not from a setup issue (case.struct or
> >> >> init_lapw) then perhaps it could be caused by computer hardware
> >> differences
> >> >> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> >> >> older ifort versions of Parallel Studio compilers caused data issues
> >> >> because of a memory leak [1] or I/O problems [2].
> >> >>
> >> >> I haven't heard any issues from WIEN2k compiled with ifort versions of
> >> >> oneAPI but have not used it myself as I have been using gfortran.
> >> >>
> >> >> [1]
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
> >> >>
> >> 
> >> >> [2]
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
> >> >>
> >> 
> >> >>
> >> >> ___
> >> >> Wien mailing list
> >> >> Wien@zeus.theochem.tuwien.ac.at
> >> >>
> >> >>
> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$
> >> >> SEARCH the MAILING-LIST at:
> >> >>
> >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$
> >> >>
> >>
> >>
> >> ___

Re: [Wien] Error while doing AFM calculation

[413119008]

Yes sir.

Quoting Laurence Marks :


Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:


Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance

Quoting Laurence Marks :

> We might be confusing this.
>
> My suggestion: do a standard ferromagnetic calculation of the conventional
> cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> (metallic), but will give you a starting point. You will have to learn how
> to use -eece or +U
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>
>> Correction below as some text was missing.
>>
>> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> (thus your R-3m might be effected by it).
>>
>> The fix might have been the
>>
>> SRC_lapw1: coors.f
>>
>> seen under VERSION_21: 10.4.2021 on the updates page:
>>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
>>  


>>
>> If you are using gfortran to compile WIEN2k, I also have the nn patch for
>> WIEN2k 21.1 at:
>>
>>  
https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
>>  


>>
>> A read your P1 struct file ran fine with WIEN2k 21.1:
>>
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
>>  


>>
>> So you will probably want to try the newer 21.1 version.  If the error
>> still happens in 21.1 and it is not from a setup issue (case.struct or
>> init_lapw) then perhaps it could be caused by computer hardware  
differences

>> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
>> older ifort versions of Parallel Studio compilers caused data issues
>> because of a memory leak [1] or I/O problems [2].
>>
>> I haven't heard any issues from WIEN2k compiled with ifort versions of
>> oneAPI but have not used it myself as I have been using gfortran.
>>
>> [1]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
>>  


>> [2]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
>>  


>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>  
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$

>> SEARCH the MAILING-LIST at:
>>  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$

>>


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd9jiHAiHQ$
SEARCH the MAILING-LIST at:   
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd9N1YFrkQ$




--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern 

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>
> Let me try sir.So to do AFM calculation may i have to install wien2k
> 21.If so how to do?
> Thanking u in advance
>
> Quoting Laurence Marks :
>
> > We might be confusing this.
> >
> > My suggestion: do a standard ferromagnetic calculation of the conventional
> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> > (metallic), but will give you a starting point. You will have to learn how
> > to use -eece or +U
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what nobody
> > else has thought", Albert Szent-Györgyi
> > http://www.numis.northwestern.edu
> >
> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
> >
> >> Correction below as some text was missing.
> >>
> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> >> (thus your R-3m might be effected by it).
> >>
> >> The fix might have been the
> >>
> >> SRC_lapw1: coors.f
> >>
> >> seen under VERSION_21: 10.4.2021 on the updates page:
> >>
> >> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
> >> 
> >>
> >> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> >> WIEN2k 21.1 at:
> >>
> >> https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
> >> 
> >>
> >> A read your P1 struct file ran fine with WIEN2k 21.1:
> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
> >> 
> >>
> >> So you will probably want to try the newer 21.1 version.  If the error
> >> still happens in 21.1 and it is not from a setup issue (case.struct or
> >> init_lapw) then perhaps it could be caused by computer hardware differences
> >> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> >> older ifort versions of Parallel Studio compilers caused data issues
> >> because of a memory leak [1] or I/O problems [2].
> >>
> >> I haven't heard any issues from WIEN2k compiled with ifort versions of
> >> oneAPI but have not used it myself as I have been using gfortran.
> >>
> >> [1]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
> >> 
> >> [2]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
> >> 
> >>
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >>
> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$
> >> SEARCH the MAILING-LIST at:
> >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$
> >>
>
>
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> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd9jiHAiHQ$
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-- 

Re: [Wien] Error while doing AFM calculation

[413119008]

Let me try sir.So to do AFM calculation may i have to install wien2k  
21.If so how to do?

Thanking u in advance

Quoting Laurence Marks :


We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:


Correction below as some text was missing.

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).

The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/


If you are using gfortran to compile WIEN2k, I also have the nn patch for
WIEN2k 21.1 at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html


So you will probably want to try the newer 21.1 version.  If the error
still happens in 21.1 and it is not from a setup issue (case.struct or
init_lapw) then perhaps it could be caused by computer hardware differences
(e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
older ifort versions of Parallel Studio compilers caused data issues
because of a memory leak [1] or I/O problems [2].

I haven't heard any issues from WIEN2k compiled with ifort versions of
oneAPI but have not used it myself as I have been using gfortran.

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html

[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html


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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:

> Correction below as some text was missing.
>
> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> (thus your R-3m might be effected by it).
>
> The fix might have been the
>
> SRC_lapw1: coors.f
>
> seen under VERSION_21: 10.4.2021 on the updates page:
>
> http://susi.theochem.tuwien.ac.at/reg_user/updates/
> 
>
> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> WIEN2k 21.1 at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
> 
>
> A read your P1 struct file ran fine with WIEN2k 21.1:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html
> 
>
> So you will probably want to try the newer 21.1 version.  If the error
> still happens in 21.1 and it is not from a setup issue (case.struct or
> init_lapw) then perhaps it could be caused by computer hardware differences
> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> older ifort versions of Parallel Studio compilers caused data issues
> because of a memory leak [1] or I/O problems [2].
>
> I haven't heard any issues from WIEN2k compiled with ifort versions of
> oneAPI but have not used it myself as I have been using gfortran.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
> 
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
> 
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$
> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

Correction below as some text was missing.

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices 
(thus your R-3m might be effected by it).


The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

If you are using gfortran to compile WIEN2k, I also have the nn patch 
for WIEN2k 21.1 at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html 



So you will probably want to try the newer 21.1 version.  If the error 
still happens in 21.1 and it is not from a setup issue (case.struct or 
init_lapw) then perhaps it could be caused by computer hardware 
differences (e.g., RAM, storage space, etc.) or a compiler 
difference.  Some of the older ifort versions of Parallel Studio 
compilers caused data issues because of a memory leak [1] or I/O 
problems [2].


I haven't heard any issues from WIEN2k compiled with ifort versions of 
oneAPI but have not used it myself as I have been using gfortran.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html___
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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices 
(thus your R-3m might be effected by it).


The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

If you are using gfortran to compile WIEN2k, I also have the nn patch 
for WIEN2k 21.1 at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html

So you will probably want to try the newer 21.1 version.  If the error 
still happens in 21.1 and it from a setup issue (case.struct or 
init_lapw) then perhaps it could be caused by computer hardware 
differences (e.g., RAM, storage space, etc.) or a compiler difference.  
Some of the older ifort versions of Parallel Studio compilers caused 
data issues because of a memory leak [1] or I/O problems [2].


I haven't heard any issues from WIEN2k compiled with ifort versions of 
oneAPI but have not used it myself as I have been using gfortran.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html


On 9/16/2021 1:29 AM, 413119...@nitt.edu wrote:

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :

Why could you not start the base cell? That suggests something very 
wrong

with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what 
nobody

else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:


sir,
 I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.






Quoting Laurence Marks :

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f
there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>    I have a R-3m compound.While making super cell 
its

>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to 
change

>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into 
this. I
>> have also attached the struct file with this.I extended the super 
cell

>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error 
message

>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values 
for

>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$ 


>> SEARCH the MAILING-LIST at:
>>
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$ 


>>

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Re: [Wien] Error while doing AFM calculation

[413119008]

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :


Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:


sir,
 I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.






Quoting Laurence Marks :

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f
there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>I have a R-3m compound.While making super cell its
>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to change
>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into this. I
>> have also attached the struct file with this.I extended the super cell
>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values for
>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$
>> SEARCH the MAILING-LIST at:
>>
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$
>>


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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:

> sir,
>  I have searched in the mailiing list and tried the solution given
> in that.Still error occured.I got eroor only after some 21 cycle and
> for atom 10 L=2.While giving run using normal cell i was not able to
> even start the scf cycle.
>
>
>
>
>
>
> Quoting Laurence Marks :
>
> > Comments/questions
> > 1) Have you searched the list for how to handle ghost bands?
> > 2) What are you doing about the Yb 4f?
> > 3) Why are you making a supercell in the first place?
> > 4) Did you calculate the R-3m cell and work out how to handle the 4f
> there
> > first?
> > 5) When does the error occur -- 1st iteration or later. What L state?
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> nobody
> > else has thought", Albert Szent-Györgyi
> > http://www.numis.northwestern.edu
> >
> > On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
> >
> >>
> >> Respected sir,
> >>
> >>
> Sir,
>
>
> >>I have a R-3m compound.While making super cell its
> >> symmetry is lowered to P1.So while initialising the X symmetry it
> >> shows some warning that the sgroup is hexagonal and you have to change
> >> it to the appropriate s group.If i neglect this and run SCF cycle
> >> whether it shows any error.I request you  kindly to look into this. I
> >> have also attached the struct file with this.I extended the super cell
> >> in x direction(2:1:1).When i run AFM calculation i am getting
> >> ghostband error.
> >>
> >>
> >> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
> >> in uplapw2.error
> >> When i checked the Scf files it shows to change the energy values for
> >> an atom with a particular L.When i try this then the error shift to
> >> other atom.So is this a problem due to my structure file.How can i
> >> resolve this error?
> >>
> >> with regards
> >>
> >> Narayanan Namboodiri P
> >>
> >>
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >>
> >>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$
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> >>
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Re: [Wien] Error while doing AFM calculation

[413119008]

sir,
I have searched in the mailiing list and tried the solution given  
in that.Still error occured.I got eroor only after some 21 cycle and  
for atom 10 L=2.While giving run using normal cell i was not able to  
even start the scf cycle.







Quoting Laurence Marks :


Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:



Respected sir,



Sir,



   I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
whether it shows any error.I request you  kindly to look into this. I
have also attached the struct file with this.I extended the super cell
in x direction(2:1:1).When i run AFM calculation i am getting
ghostband error.


l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
in uplapw2.error
When i checked the Scf files it shows to change the energy values for
an atom with a particular L.When i try this then the error shift to
other atom.So is this a problem due to my structure file.How can i
resolve this error?

with regards

Narayanan Namboodiri P


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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

In your "NaYbO2 (2).struct" file, I see:

ATOM  -2: X=0.3000 Y=0.3000 Z=0.3000

ATOM -15: X=0.7000 Y=0.7000 Z=0.7000

Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it 
could lead to ghostbands like that seen the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08071.html


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016439.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00030.html


On 9/12/2021 11:22 PM, 413119...@nitt.edu wrote:


Respected sir,


  I have a R-3m compound.While making super cell its 
symmetry is lowered to P1.So while initialising the X symmetry it 
shows some warning that the sgroup is hexagonal and you have to change 
it to the appropriate s group.If i neglect this and run SCF cycle 
whether it shows any error.I request you  kindly to look into this. I 
have also attached the struct file with this.I extended the super cell 
in x direction(2:1:1).When i run AFM calculation i am getting 
ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message 
in uplapw2.error
When i checked the Scf files it shows to change the energy values for 
an atom with a particular L.When i try this then the error shift to 
other atom.So is this a problem due to my structure file.How can i 
resolve this error?


with regards

Narayanan Namboodiri P

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Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

I cannot reproduce this.

Starting with a case.inst which is nonmagnetic for all atoms except for 
the AFM Yb, it converges (of course very slowly with the 4f electrons in 
standard PBE), but in WIEN2k_21 it is stable.


In any case, is this the experimentally observed AFM structure ???

Am 9/13/21 um 7:22 AM schrieb 413119...@nitt.edu:


Respected sir,


   I have a R-3m compound.While making super cell its 
symmetry is lowered to P1.So while initialising the X symmetry it shows 
some warning that the sgroup is hexagonal and you have to change it to 
the appropriate s group.If i neglect this and run SCF cycle whether it 
shows any error.I request you  kindly to look into this. I have also 
attached the struct file with this.I extended the super cell in x 
direction(2:1:1).When i run AFM calculation i am getting ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message 
in uplapw2.error
When i checked the Scf files it shows to change the energy values for an 
atom with a particular L.When i try this then the error shift to other 
atom.So is this a problem due to my structure file.How can i resolve 
this error?


with regards

Narayanan Namboodiri P



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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:

>
> Respected sir,
>
>
>I have a R-3m compound.While making super cell its
> symmetry is lowered to P1.So while initialising the X symmetry it
> shows some warning that the sgroup is hexagonal and you have to change
> it to the appropriate s group.If i neglect this and run SCF cycle
> whether it shows any error.I request you  kindly to look into this. I
> have also attached the struct file with this.I extended the super cell
> in x direction(2:1:1).When i run AFM calculation i am getting
> ghostband error.
>
>
> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
> in uplapw2.error
> When i checked the Scf files it shows to change the energy values for
> an atom with a particular L.When i try this then the error shift to
> other atom.So is this a problem due to my structure file.How can i
> resolve this error?
>
> with regards
>
> Narayanan Namboodiri P
>
>
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

There are two ways to answer your question:
a) Someone could work out what the answer is and tell you. However, why
should they?
b) Someone can point you towards some literature so you can work it out for
yourself. This way you will not just learn how to make one for NaYbO2, you
can do it in other cases in the future.

I think b) is the right approach. Some places to start:
1) Similar questions that were asked before on the Wien2k list (please
search it)
2) https://en.wikipedia.org/wiki/Magnetic_structure
3) https://en.wikipedia.org/wiki/Antiferromagnetism
4) https://www.sciencedirect.com/topics/chemistry/antiferromagnetic-ordering

I do not know if those are the best pages. For certain, once you have read
them you should have a much better understanding. If at that stage you
still do not know how to construct the appropriate supercell (hint), do
some more reading.

On Sat, May 22, 2021 at 2:56 AM <413119...@nitt.edu> wrote:

> sir
>
>  Thanks for your prevuious replies.I have attached the struct file
> used for non magnetic calculation with this mail.I hope i have done it
> correctly.But while doing AFM calculation how can i alter this.We are
> supposed to give two Atoms for oposite spins right?
>
>
>
> Quoting Peter Blaha :
>
> > No, your struct file is certainly not correct.
> >
> > From the header I can see you want to do   NaYbO2
> >
> > So look into your struct file:
> >
> > I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???
> >
> > Of course, also your RMTs are completely unphysical and the atoms
> > are much too close.
> >
> > If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure
> > might be ok ?   However, with one Y atom/cell, you cannot make a AFM
> > structure, only a FM one. You need to know how the AFM structure is
> > and then make a corresponding supercell.
> >
> >
> > Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:
> >> sir ,
> >>
> >>
> >>I have attached the struct file with this mail.I have given
> >> in rhombohedral coordinates but i was not sure about the Yb2
> >> positions
> >>
> >>
> >> Quoting "Abo; Gavin Sky" :
> >>
> >>> Search the mailing list archive [1] for the SELECT error with
> >>> E-top of -200 as maybe one of the past posts such as [2] can help
> >>> with resolving that.
> >>>
> >>> In your email below, I can see you are using a R lattice but I'm
> >>> not seeing the case.struct file there that you would need for
> >>> confirming if the lattice parameters and atomic positions settings
> >>> are in the correct setting.  A common issue is that users
> >>> erroneously put the lattice parameters and atomic positions for a
> >>> R spacegroup lattice both in the hexagonal setting into
> >>> StructGen.  However, at [3], you can see that the lattice
> >>> parameters in StrucGen need to be in the hexagonal setting while
> >>> the atomic positions need to be in the rhombohedral setting.
> >>>
> >>> <
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> > [1]
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> On 5/18/2021 4:43 AM, 413119...@nitt.edu
> >>> wrote:
> >>> sir,
> >>>
> >>>I am using wien2k 19.2.Using w2web i have given the input
> >>> for struct generation and initialisation was done by manually with
> >>> magnetic Yb Atoms.As i go for SCF run i am getting error in
> >>> uplapw1 and the error message in uplapw1.error file is as shown
> >>> below
> >>>
> >>>
> >>>  'SELECT' - no energy limits found for atom   2  L= 0
> >>>  'SELECT' - E-bottom   -3.32159   E-top -200.0
> >>>
> >>>
> >>>
> >>> Quoting Peter Blaha :
> >>>
> >>> Nobody can help you with only this information. There must be
> >>> other error messages, ...
> >>>
> >>> Describe in detail how you run the calculations, WIEN2k-version, ...
> >>>
> >>>
> >>> Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
> >>> sir ,
> >>>
> >>>when i run AFM calculation in WIEN2k_19.2 using my
> >>> system i get an incomplete file for file.output1up and also this
> >>> results an error in scf calculation.Below is the incomplete file
> >>> and i request can any body help m to understand why its happening.
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>  max number of local orbitals/atom   3
> >>> NaYbO2
> >>> 0 R  TYPE LATTICE ASSUMED
> >>>  

Re: [Wien] Error while doing AFM calculation

[413119008]

sir

Thanks for your prevuious replies.I have attached the struct file  
used for non magnetic calculation with this mail.I hope i have done it  
correctly.But while doing AFM calculation how can i alter this.We are  
supposed to give two Atoms for oposite spins right?




Quoting Peter Blaha :


No, your struct file is certainly not correct.

From the header I can see you want to do   NaYbO2

So look into your struct file:

I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???

Of course, also your RMTs are completely unphysical and the atoms  
are much too close.


If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure  
might be ok ?   However, with one Y atom/cell, you cannot make a AFM  
structure, only a FM one. You need to know how the AFM structure is  
and then make a corresponding supercell.



Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:

sir ,


   I have attached the struct file with this mail.I have given  
in rhombohedral coordinates but i was not sure about the Yb2  
positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with  
E-top of -200 as maybe one of the past posts such as [2] can help  
with resolving that.


In your email below, I can see you are using a R lattice but I'm  
not seeing the case.struct file there that you would need for  
confirming if the lattice parameters and atomic positions settings  
are in the correct setting.  A common issue is that users  
erroneously put the lattice parameters and atomic positions for a  
R spacegroup lattice both in the hexagonal setting into  
StructGen.  However, at [3], you can see that the lattice  
parameters in StrucGen need to be in the hexagonal setting while  
the atomic positions need to be in the rhombohedral setting.


 [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html On 5/18/2021 4:43 AM, 413119...@nitt.edu  
wrote:

sir,

   I am using wien2k 19.2.Using w2web i have given the input  
for struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in  
uplapw1 and the error message in uplapw1.error file is as shown  
below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be  
other error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228   
0  1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

As Peter said, your structure is certainly wrong. There is a method already
in Wien2k to help avoid this type of problem for oxides. After running "x
nn" or "setrmt" you do "grep Bond *.outputnn". This will give you the bond
valence sums (see https://en.wikipedia.org/wiki/Bond_valence_method), which
should be close to the nominal valence, within 10-20%. When I look at your
structure the values for the Na & Yb are about right, but the O is really
wrong (6.77 when it should be 1.8-2.2).

If you want to go further you should read Pauling's rules (
https://en.wikipedia.org/wiki/Pauling%27s_rules). While these may be old,
they remain valid. In 99.9% of cases if an oxide (and many others) violate
Pauling's rules and the bond valences are odd they are high energy. This is
known for the bulk, and also works for surfaces
(DOI: 10.1016/j.surfrep.2018.08.001) and I expect other defects.

Once you have a reasonable structure the RMT for the Yb will be much
larger, the bond valences more reasonable and the problem in lapw1 will
probably go away.

On Wed, May 19, 2021 at 2:41 AM Peter Blaha 
wrote:

> No, your struct file is certainly not correct.
>
>  From the header I can see you want to do   NaYbO2
>
> So look into your struct file:
>
> I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???
>
> Of course, also your RMTs are completely unphysical and the atoms are
> much too close.
>
> If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure might
> be ok ?   However, with one Y atom/cell, you cannot make a AFM
> structure, only a FM one. You need to know how the AFM structure is and
> then make a corresponding supercell.
>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

No, your struct file is certainly not correct.

From the header I can see you want to do   NaYbO2

So look into your struct file:

I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???

Of course, also your RMTs are completely unphysical and the atoms are 
much too close.


If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure might 
be ok ?   However, with one Y atom/cell, you cannot make a AFM 
structure, only a FM one. You need to know how the AFM structure is and 
then make a corresponding supercell.



Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:

sir ,


    I have attached the struct file with this mail.I have given in 
rhombohedral coordinates but i was not sure about the Yb2 positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with E-top of 
-200 as maybe one of the past posts such as [2] can help with 
resolving that.


In your email below, I can see you are using a R lattice but I'm not 
seeing the case.struct file there that you would need for confirming 
if the lattice parameters and atomic positions settings are in the 
correct setting.  A common issue is that users erroneously put the 
lattice parameters and atomic positions for a R spacegroup lattice 
both in the hexagonal setting into StructGen.  However, at [3], you 
can see that the lattice parameters in StrucGen need to be in the 
hexagonal setting while the atomic positions need to be in the 
rhombohedral setting.


 

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html 

[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html 



On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for 
struct generation and initialisation was done by manually with 
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1 
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other 
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i 
get an incomplete file for file.output1up and also this results an 
error in scf calculation.Below is the incomplete file and i request 
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  
2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  
1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00 
 0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00 
 0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00 
 0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00 
 0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00 
 0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00 
 0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00 
 0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00 
 0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00 
 0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00 
 0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00 
 0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00 
 0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00 
 0 0 0

Re: [Wien] Error while doing AFM calculation

[413119008]

sir ,


   I have attached the struct file with this mail.I have given in  
rhombohedral coordinates but i was not sure about the Yb2 positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with E-top  
of -200 as maybe one of the past posts such as [2] can help with  
resolving that.


In your email below, I can see you are using a R lattice but I'm not  
seeing the case.struct file there that you would need for confirming  
if the lattice parameters and atomic positions settings are in the  
correct setting.  A common issue is that users erroneously put the  
lattice parameters and atomic positions for a R spacegroup lattice  
both in the hexagonal setting into StructGen.  However, at [3], you  
can see that the lattice parameters in StrucGen need to be in the  
hexagonal setting while the atomic positions need to be in the  
rhombohedral setting.



[1]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html


On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  2   204
 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
 0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
 0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
 0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
 0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
 0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
 0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
 0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
 0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
 0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
 0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
 0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  
 0 1 0

22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  
 0 0 0

22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo



NaYbO2 

Re: [Wien] Error while doing AFM calculation

[Abo; Gavin Sky]

Search the mailing list archive [1] for the SELECT error with E-top of -200 as 
maybe one of the past posts such as [2] can help with resolving that.

In your email below, I can see you are using a R lattice but I'm not seeing the 
case.struct file there that you would need for confirming if the lattice 
parameters and atomic positions settings are in the correct setting.  A common 
issue is that users erroneously put the lattice parameters and atomic positions 
for a R spacegroup lattice both in the hexagonal setting into StructGen.  
However, at [3], you can see that the lattice parameters in StrucGen need to be 
in the hexagonal setting while the atomic positions need to be in the 
rhombohedral setting.


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html

On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for struct 
generation and initialisation was done by manually with magnetic Yb Atoms.As i 
go for SCF run i am getting error in uplapw1 and the error message in 
uplapw1.error file is as shown below


 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other error 
messages, ...

Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i get an 
incomplete file for file.output1up and also this results an error in scf 
calculation.Below is the incomplete file and i request can any body help m to 
understand why its happening.





 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  2   204
 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
0.109894E-04  0 0 0

  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  0 1 0
22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  0 0 0
22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo

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

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

You have an issue with the linearization energy of the semi-core Yb state.
This may be due to a problem in your struct file (please provide it) or
your in1 file (please provide that).

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, May 18, 2021, 05:43 <413119...@nitt.edu> wrote:

> sir,
>
> I am using wien2k 19.2.Using w2web i have given the input for
> struct generation and initialisation was done by manually with
> magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1
> and the error message in uplapw1.error file is as shown below
>
>   'SELECT' - no energy limits found for atom   2  L= 0
>   'SELECT' - E-bottom   -3.32159   E-top -200.0
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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

Re: [Wien] Error while doing AFM calculation

[413119008]

sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00  
-0.150170E+00      0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00  
-0.117936E+00      0 0 0

    2    2   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807    -2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034    -0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
    NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
 APW+lo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
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Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

Nobody can help you with only this information. There must be other 
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i 
get an incomplete file for file.output1up and also this results an 
error in scf calculation.Below is the incomplete file and i request 
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1 
 2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0 
 1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  
    0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  
    0 0 0

    2    2   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807    -2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034    -0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
    NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
 APW+lo
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

You probably have a problem with the linearization energies, which may be
due to an earlier problem in lapw0 or with the Yb atom. You should look at
the error files (cat *.error), the daytime (cat *day*) and also the log
output if it was run as a job. Sometimes just running the steps
individually works, e.g.
x lapw0
x lapw1 -up

Note: add -p after these if appropriate.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, May 18, 2021, 04:13 <413119...@nitt.edu> wrote:

> sir ,
>
> when i run AFM calculation in WIEN2k_19.2 using my system
> i get an incomplete file for file.output1up and also this results an
> error in scf calculation.Below is the incomplete file and i request
> can any body help m to understand why its happening.
>
>
>
>
>
>   max number of local orbitals/atom   3
> NaYbO2
> 0 R  TYPE LATTICE ASSUMED
>RELA-CALCULATION
>
>R-MT TIMES K-MAX IS 7.00
>MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
>   NUMBER OF ATOMS IS4
> 0.09098  -0.15757   0.03231
> 0.09098   0.15757   0.03231
>-0.18195   0.0   0.03231
> 1.83200   1.83200  -3.66401
>-3.17313   3.17313   0.0
>10.31811  10.31811  10.31811
>
> NOT EQUIV ATOM1   Na
> :E0_0001: E( 0)=0.3000
>   APW+lo
> :E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)=   -1.887  1
>   2   204
>   LOCAL ORBITAL
> :E1_0001: E( 1)=0.7000
>   APW+lo
> :E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)=0.228  0
>   1   203
>   LOCAL ORBITAL
>
>POTENTIAL PARAMETERS
> L U(R)  U'(R) DU/DEDU'/DE
> NORM-U'
> 0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00
> 0.465645E-01  2 2 2
> 1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00
> 0.845291E-01  1 1 1
> 2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00
> 0.146369E-02  0 0 0
> 3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00
> 0.419369E-03  0 0 0
> 4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00
> 0.182746E-03  0 0 0
> 5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00
> 0.951834E-04  0 0 0
> 6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00
> 0.551203E-04  0 0 0
> 7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00
> 0.343317E-04  0 0 0
> 8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00
> 0.225735E-04  0 0 0
> 9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00
> 0.154835E-04  0 0 0
>10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00
> 0.109894E-04  0 0 0
>
>LOCAL ORBITAL POTENTIAL PARAMETERS
> L U(R)  U'(R) NORM U1U2NORM UE1U2
> 0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00
>  0 1 0
>  22   1.00  -2.928306  -2.928306
> 1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00
>  0 0 0
>  22   1.00  -0.824273  -0.824273
> LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
> LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
> LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
> LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
>   207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
>  NUMBER OF RADIAL INTEGRALS FOR ATOM   1  =   40
>
> NOT EQUIV ATOM2   Yb1
> :E0_0002: E( 0)=0.3000
>   APW+lo
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Re: [Wien] Error while doing AfM calculation

[Peter Blaha]

Of course we cannot correct your input file without any details. It 
might be that your struct file for an AFM setup is wrong too.



I suggest that you do a normal spinpolarized calculation (runsp_lapw).

Make sure that your case.insp file is properly initialized. You should run

instgen -ask   BEFORE  init_lapw and define spin-up/dn or non-magnetic 
(eg. O atoms) properly.


Regards

Am 23.04.2021 um 07:49 schrieb 413119...@nitt.edu:


sir

Iam using wien2k 19.2 in my ubuntu system.while running scf 
calculation for3 atom system AFM, iam getting the following error



  stop error


#10  0x
#9  0x55eac48ddf09
#8  0x1470ab12dbf6
#7  0x55eac48ddede
#6  0x55eac48dfc98
#5  0x1470aba28379
#4  0x1470aba26e9a
#3  0x1470aba23ba4
#2  0x1470ab8b769d
#1  0x1470ab8b6ed5
#0  0x1470ab8b632a
Error termination. Backtrace:

Fortran runtime error: Bad integer for item 6 in list input
At line 41 of file struct_afm_check.f (unit = 5, file = 
'NaYbO2.inclmcopy')


whether this error occure due to wrong rotational vector.If yes how 
can i choose correct one for my compound


with Regrads
Narayanan Nambooodir P

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Email: peter.bl...@tuwien.ac.at
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