[Wien] Lapw1_mpi

[sherif Yehia]

Dear experts

  I am setting wien2k_21with oneapi fortran compiler  mpiifort
Latest version of elpa was set up. Can our community point my  following
mistakes


mpiifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I/opt/intel/oneapi/mkl/2022.1.0/include -DELPA
-I/home/sherifyehia/Desktop/comp/elpa-2022.05.001/include/elpa_openmp-elpa2/elpa
-I/home/sherifyehia/Desktop/comp/elpa-2022.05.001/include/elpa_openmp-elpa2/modules
-qopenmp -DParallel -c seclr4_tmp_.F
seclr4_tmp_.F(49): error #7002: Error in opening the compiled module file.
Check INCLUDE paths.   [ELPA]
  use elpa
--^
seclr4_tmp_.F(145): error #6457: This derived type name has not been
declared.   [ELPA_T]
  class(elpa_t), pointer :: elpa_pt
^ p
seclr4_tmp_.F(554): error #6404: This name does not have a type, and must
have an explicit type.   [ELPA_INIT]
if (elpa_init(20180501) /= elpa_ok) then
^
seclr4_tmp_.F(554): error #6404: This name does not have a type, and must
have an explicit type.   [ELPA_OK]
if (elpa_init(20180501) /= elpa_ok) then
---^
seclr4_tmp_.F(558): error #6404: This name does not have a type, and must
have an explicit type.   [ELPA_PT]
elpa_pt => elpa_allocate(success)
^
seclr4_tmp_.F(558): error #6404: This name does not have a type, and must
have an explicit type.   [ELPA_ALLOCATE]
elpa_pt => elpa_allocate(success)
---^
seclr4_tmp_.F(558): error #6678: When the target is an expression it must
deliver a pointer result.   [ELPA_ALLOCATE]
elpa_pt => elpa_allocate(success)
---^
seclr4_tmp_.F(562): error #6460: This is not a component name that is
defined in the encompassing structure.   [SET]
call elpa_pt%set("na", dimmatrix, success)
-^
seclr4_tmp_.F(572): error #6460: This is not a component name that is
defined in the encompassing structure.   [SETUP]
   success = elpa_pt%setup()
-^
seclr4_tmp_.F(626): error #6460: This is not a component name that is
defined in the encompassing structure.   [GET]
   call elpa_pt%get("complex_kernel",set_elpa_kernel)
^
seclr4_tmp_.F(656): error #6460: This is not a component name that is
defined in the encompassing structure.   [EIGENVECTORS]
call elpa_pt%eigenvectors(H,eigval,z,success)
-^
compilation aborted for seclr4_tmp_.F (code 1)
make[1]: *** [Makefile:270: seclr4.o] Error 1
make[1]: Leaving directory '/home/sherifyehia/Desktop/m21/SRC_lapw1'
make: *** [Makefile:182: cp] Error 2
Copying programs
  SRC_lapw1/lapw1
  SRC_lapw1/lapw1c

done.

Compile time errors (if any) were:
SRC_lapw1/compile.msg:seclr4_tmp_.F(49): error #7002: Error in opening the
compiled module file.  Check INCLUDE paths.   [ELPA]
SRC_lapw1/compile.msg:seclr4_tmp_.F(145): error #6457: This derived type
name has not been declared.   [ELPA_T]
SRC_lapw1/compile.msg:seclr4_tmp_.F(554): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_INIT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(554): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_OK]
SRC_lapw1/compile.msg:seclr4_tmp_.F(558): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_PT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(558): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(558): error #6678: When the target is
an expression it must deliver a pointer result.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(562): error #6460: This is not a
component name that is defined in the encompassing structure.   [SET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(572): error #6460: This is not a
component name that is defined in the encompassing structure.   [SETUP]
SRC_lapw1/compile.msg:seclr4_tmp_.F(625): error #6460: This is not a
component name that is defined in the encompassing structure.   [GET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(656): error #6460: This is not a
component name that is defined in the encompassing structure.
[EIGENVECTORS]
SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: seclr4.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:seclr4_tmp_.F(49): error #7002: Error in opening the
compiled module file.  Check INCLUDE paths.   [ELPA]
SRC_lapw1/compile.msg:seclr4_tmp_.F(145): error #6457: This derived type
name has not been declared.   [ELPA_T]
SRC_lapw1/compile.msg:seclr4_tmp_.F(554): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_INIT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(554): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_OK]
SRC_lapw1/compile.msg:seclr4_tmp_.F(558): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_PT]

Re: [Wien] compiling errors of lapw1_mpi

[sherif Yehia]

Thanks v. much for your quick response even  in a saturday
Possibly I made mistake with Elpa path

Have a nice weekend
Sherif

On Sat, Jul 2, 2022 at 3:51 PM Laurence Marks 
wrote:

> Do "make rp", not "make para".
>
> Too early on a Saturday morning; not enough coffee
> ☕
>
> --
> 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 Sat, Jul 2, 2022, 8:29 AM Laurence Marks 
> wrote:
>
>> I am not sure where that "advice" came from, it appears to be both wrong
>> and irrelevant. I hope you kept the original; if not download just
>> SRC_lapw1 from the Wien2k repository and replace seclr4.F
>>
>> The "errors" are coming because there is something wrong with your
>> modules, and perhaps elpa definition (i.e. the path). In SRC_lapw1 do "make
>> clean" then "make para".
>>
>> --
>> 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 Sat, Jul 2, 2022, 5:31 AM sherif Yehia 
>> wrote:
>>
>>> Dear  users and experts
>>>
>>> Please can any one give his advice with the lapw1 errors below  when
>>> I compile Wien2k_21.1for lapw1_mpi executions.
>>>  I  changed the file seclr4.F in line 12 and 14 as advised  by   our
>>> experts before
>>>
>>> change line number 12 in seclr4.F from:
>>>   NPE, myrowhs, mycolhs,ictxt,ictxtall, NBELW_PARA, &
>>> to
>>>   NPE, myrowhs, mycolhs,ictxt,ictxtall, NBELW_PARA, lcolhs, dlcolhs, &
>>>
>>>
>>> and line number 14 from
>>>   lcolhs, dlcolhs, elpa_switch, scala_switch, elpa_mem_default
>>> to
>>>   elpa_switch, scala_switch, elpa_mem_default
>>>
>>>
>>> but still I am getting the same errors
>>>
>>> Please can you point my mistakes
>>>
>>>   Thank you   very much for your time and efforts
>>>   Sherif Yehia
>>>
>>>Compile time errors (if any) were:
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(50): error #7002: Error in opening
>>> the compiled module file.  Check INCLUDE paths.   [ELPA]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(146): error #6457: This derived type
>>> name has not been declared.   [ELPA_T]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does
>>> not have a type, and must have an explicit type.   [ELPA_INIT]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does
>>> not have a type, and must have an explicit type.   [ELPA_OK]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does
>>> not have a type, and must have an explicit type.   [ELPA_PT]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does
>>> not have a type, and must have an explicit type.   [ELPA_ALLOCATE]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6678: When the target
>>> is an expression it must deliver a pointer result.   [ELPA_ALLOCATE]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(563): error #6460: This is not a
>>> component name that is defined in the encompassing structure.   [SET]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(573): error #6460: This is not a
>>> component name that is defined in the encompassing structure.   [SETUP]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(626): error #6460: This is not a
>>> component name that is defined in the encompassing structure.   [GET]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(657): error #6460: This is not a
>>> component name that is defined in the encompassing structure.
>>> [EIGENVECTORS]
>>> SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: seclr4.o] Error 1
>>> SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(50): error #7002: Error in opening
>>> the compiled module file.  Check INCLUDE paths.   [ELPA]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(146): error #6457: This derived type
>>> name has not been declared.   [ELPA_T]
>>> SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does
>>> not have a type, and must have an explicit type.   [ELPA_INIT]
>>>

[Wien] compiling errors of lapw1_mpi

[sherif Yehia]

Dear  users and experts

Please can any one give his advice with the lapw1 errors below  when I
compile Wien2k_21.1for lapw1_mpi executions.
 I  changed the file seclr4.F in line 12 and 14 as advised  by   our
experts before

change line number 12 in seclr4.F from:
  NPE, myrowhs, mycolhs,ictxt,ictxtall, NBELW_PARA, &
to
  NPE, myrowhs, mycolhs,ictxt,ictxtall, NBELW_PARA, lcolhs, dlcolhs, &


and line number 14 from
  lcolhs, dlcolhs, elpa_switch, scala_switch, elpa_mem_default
to
  elpa_switch, scala_switch, elpa_mem_default


but still I am getting the same errors

Please can you point my mistakes

  Thank you   very much for your time and efforts
  Sherif Yehia

   Compile time errors (if any) were:
SRC_lapw1/compile.msg:seclr4_tmp_.F(50): error #7002: Error in opening the
compiled module file.  Check INCLUDE paths.   [ELPA]
SRC_lapw1/compile.msg:seclr4_tmp_.F(146): error #6457: This derived type
name has not been declared.   [ELPA_T]
SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_INIT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_OK]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_PT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6678: When the target is
an expression it must deliver a pointer result.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(563): error #6460: This is not a
component name that is defined in the encompassing structure.   [SET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(573): error #6460: This is not a
component name that is defined in the encompassing structure.   [SETUP]
SRC_lapw1/compile.msg:seclr4_tmp_.F(626): error #6460: This is not a
component name that is defined in the encompassing structure.   [GET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(657): error #6460: This is not a
component name that is defined in the encompassing structure.
[EIGENVECTORS]
SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: seclr4.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:seclr4_tmp_.F(50): error #7002: Error in opening the
compiled module file.  Check INCLUDE paths.   [ELPA]
SRC_lapw1/compile.msg:seclr4_tmp_.F(146): error #6457: This derived type
name has not been declared.   [ELPA_T]
SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_INIT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(555): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_OK]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_PT]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6404: This name does not
have a type, and must have an explicit type.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(559): error #6678: When the target is
an expression it must deliver a pointer result.   [ELPA_ALLOCATE]
SRC_lapw1/compile.msg:seclr4_tmp_.F(563): error #6460: This is not a
component name that is defined in the encompassing structure.   [SET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(573): error #6460: This is not a
component name that is defined in the encompassing structure.   [SETUP]
SRC_lapw1/compile.msg:seclr4_tmp_.F(627): error #6460: This is not a
component name that is defined in the encompassing structure.   [GET]
SRC_lapw1/compile.msg:seclr4_tmp_.F(657): error #6460: This is not a
component name that is defined in the encompassing structure.
[EIGENVECTORS]
SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: seclr4.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
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[Wien] amorphous binary rare-earth transition metal alloys

[sherif Yehia]

Dear Professors Gavin 

 Thank you very much for such a rich and fruitful advice regarding
 Amorphous
rare earth in addition the 4-f compounds in general is very deep task and  we
need as you advice  a high   computational resource to our powerful Wien2k
software .

I appreciate your consideration, guidance, help and time.

Thank you

Sherif
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[Wien] amorphous binary rare-earth transition metal alloys

[sherif Yehia]

 Dear Wien2k experts and users

I would like to ask your kind help to clarify the following question to me.

We are interested in calculating some physical properties of amorphous
binary rare-earth transition metal alloys e.g.  GdxCo1-x  , for example
Gd0.16Co 0.84 using Wien2k code. Is there a possibility to calculate the
magnetic moment, DOS and/or other magnetic properties of amorphous
materials in general and for the above-mentioned alloys in particular? Any
comment or advice is appreciated.

Thanks all for your help and guidance

Sherif Yehia
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Re: [Wien] libxc 5.0.0

[sherif Yehia]

Dear Gavin

  I tried libxc version 5 with this commend
./configure FC=ifort --prefix=$LIBXCDIR
I get this error
checking for the size of a Fortran integer... configure: error: in
`/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
configure: error: f90 program to find the size of a Fortran integer failed
when I put FC =gfortran  it give no error
But again I have problem to recompile lapw0
Can anyone advise how to solve this problem?
Thank you



On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo  wrote:

> The libxc website [1] has a new version 5.0.0, but it doesn't compile with
> WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] instead.
> Does anyone have a patch for using the version 5.0.0?
>
> [1] https://www.tddft.org/programs/libxc/download/
>
> [2] https://www.tddft.org/programs/libxc/download/previous/
>
> Thanks,
>
> Gavin
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Re: [Wien] DyFe3

[sherif Yehia]

Dear  Professors  Gavin , Blaha   Dobysheva

Thank you all for  the kind advice and the clear  clarifications.
The wonderful cif2struct script gave two direction  and now I am sure about
the 166 R-3m space group.
As Prof. Blaha  advice I will start by   optimizing the DyFe3
and see how it work

  Thank you

<http://www.avg.com/email-signature?utm_medium=email_source=link_campaign=sig-email_content=webmail>
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On Thu, Mar 28, 2019 at 11:24 PM sherif Yehia 
wrote:

> Dear  Users and experts
>
>I am interested in calculating magnetic properties for DyFe3 found two
> sources for the DyFe3.cif
>
>   1- got DyFe3.cif file from
>
>
> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244
> (Attached)
>
> I used cif2sruct to  get the strucutre file  DyFe3.struct
>
>2- another .cif file from
>
> DyFe3_mp-1101819_symmetrized.cif
>
>https://materialsproject.org/materials/mp-1101819/#  (Attached )
>
> I used cif2sruct to  get the strucutre file
>
> DyFe3_mp-1101819_symmetrized.struct
>
>   My  question is  why they are not the same
>I hope you can point my mistake
>
>Thank you all for the help
>
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[Wien] non-collinear magnetic structure in ErFe2 compound

[Sherif Yehia]

Dear User and expert

   We would like to calculate magnetic moment  for ErFe2  compound this
system is Ferrimagnetic   to the best of our  knowledge it can be handled  by
 partially inverted magnetic moments in the Wien2k   calculations.  For
this system we have found a reference to a possible non-collinear magnetic
structure in ErFe2 compound

Magnetic and magnetocaloric properties of Er(Co1_xFex)2 intermetallic

Compounds I. Chaaba  et al

http://dx.doi.org/10.1016/j.jmmm.2017.05.033

http://refhub.elsevier.com/S0304-8853(17)30742-4/h0125

The magnetic moment per formula unit is about 5.7 Bohr magnetons as
reported by

Molecular-field theory analysis of RFe, intermetallic compounds

Y.J. Tang, et al

Journal of Magnetism and Magnetic Materials 127 (1993) 378-382

*My question is:* is there an option in the Wien2k code to allow for
handling such magnetic structure?

 Thank You   in advance

Sherif  Yehia
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[Wien] ReCif2struct

[Sherif Yehia]

Dear William 

  As I just mention will use Notepad  I got the following warning

 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.333  -->  0.333     
 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.667  -->  0.667     
 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.333  -->  0.333     
 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.667  -->  0.667     
 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.333  -->  0.333     
 :WARNING: trigonal or hexagonal SG: position changed to proper fraction
  0.667  -->  0.667    

and the attached struct file  with same space group for YFe3


 is that acceptable or  I am doing  another  mistake   

 Thanks for all the effort and time

Sherif







Dear Sherif,

Just open your cif file using a Notepad or a terminal, and you will see more 
than one cell parameters and/or atomic coordinates are present, as Xavier 
said.You can modify it by hand, but I recommend you to use a crystallographic 
software to generate it safely (Endavour for example).Cheers,

William


Le 27/05/2018 à 22:49, Sherif Yehia a écrit :

Dear users  and expert

 I put question before on how to change cif to struct files   I got kindly  
help  on changing cif to struct fromXavier Rocquefelte 
<https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Xavier+Rocquefelte%22>
 Tue, 06 Mar 2018 
<https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=date:20180306>
 Your cif file contains 3 settings explaining why cif2struct cannot work.

unfortunately  I didn't   understand   what he did to change it to one setting  
 (my mistake)I am attaching another one for YFe3

 Can I get some help with explanation on how to change .cif to struct  to work 
rightThank you in advance



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--
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr

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YFe3.struct
Description: Binary data
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Re: [Wien] Cif2Struct again

[Sherif Yehia]

Dear William

 Thank you v.much I will  start with Notepad or terminal first  later as 
your advice a crystallographic software 

 Thanks again for the quick help appreciate 

Sherif



Dear Sherif,

Just open your cif file using a Notepad or a terminal, and you will see more 
than one cell parameters and/or atomic coordinates are present, as Xavier 
said.You can modify it by hand, but I recommend you to use a crystallographic 
software to generate it safely (Endavour for example).Cheers,

William
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[Wien] Cif2Struct again

[Sherif Yehia]

Dear users  and expert 

 I put question before on how to change cif to struct   files   I got kindly  
help  on changing cif to struct  from 

Xavier RocquefelteTue, 06 Mar 2018    
Your cif file contains 3 settings explaining why cif2struct cannot work.


unfortunately  I didn't   understand   what he did to change it to one setting  
 (my mistake) 


I am attaching another one for YFe3 

 Can I get some help with explanation on how to change .cif to struct  to work 
right 

Thank you in advance 
 
 

sm_isp_sd_0260504_download.cif
Description: application/vnd.multiad.creator.cif
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Re: [Wien] Magnetic Moment calculation of TbFe2

[Sherif Yehia]

 

 
Dear Tran 




   Thanks v. much for pointing the stupid mistake I did ( I am not able to 
figure  out how this two struct files mixed)

I   got the new struct from cif2struct  but still the magnetic moment in cell = 
19.8  I tried YFe2 (It work perfect)

Thanks again for your time and kind effort 


   On Saturday, March 24, 2018, 7:54:50 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 


Thanks   V. much 

And  hope to get  more    help  or any advice   regrading  the high value 
SPIN MAGNETIC MOMENT IN CELL =   19.82951  for   TbFe2   calculated by 
Wien2k
Thanks in  advance to all


 On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 
 
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
 On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 
Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 

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Re: [Wien] Magnetic Moment calculation of TbFe2

[Sherif Yehia]

Thanks   V. much 

And  hope to get  more    help  or any advice   regrading  the high value 
SPIN MAGNETIC MOMENT IN CELL =   19.82951  for   TbFe2   calculated by 
Wien2k
Thanks in  advance to all


On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 
  
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 
 Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 





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Re: [Wien] Magnetic Moment calculation of TbFe2

[Sherif Yehia]

 
Hi,

your struct file is wrong (Tb2Fe instead of TbFe2!).FT
Dear Tran 
Thanks for your quick reply unfortunately I am not able to receive message just 
send message Well I am attaching the .cif file It declare TbFe2  I am confused 
I got it from the same sent siteI got .struct from  the beautiful  cif2struct 
program Please could you assure where I get the  right .cif for TbFe2  instead 
Thanks again  
On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia 
<wien542...@yahoo.com> wrote:  
 
 Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 





  

TbFe2 (copy).cif
Description: application/vnd.multiad.creator.cif
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[Wien] Magnetic Moment calculation of TbFe2

[Sherif Yehia]

Dear wien users and experts
  I would like to calculate Magnetic moment for  TbFe2   I got nice   energy 
and charge  using   GGA convergence   in Spin polarization calculation 
ENERGY convergence:  1 0.01 .00195000
CHARGE convergence:  1 0.1 -.07 But the SPIN MAGNETIC MOMENT IN CELL
 =   19.82951  according to literature 
https://materialsproject.org/materials/mp-589/#corrections-eqn
Final Magnetic Moment   7.027 μB      so in Wien we hope to get 14    
two formula unit 


I am attaching the structure file  so I can get help to know my mistake 

 The  system is  Ferrimagnetic    I used 1 k point and RKmax 9.0 

Latest version of wien2k 







TbFe2.struct
Description: Binary data
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Re: [Wien] Importing .cif files to struct

[Sherif Yehia]

Dear Xavier
  Thank you v. much For your quick answer  I know now my mistake 
unfortunately for some unknown reason I am able to send messages but not 
getting any 

I received your  file and comment from the    site hope this will end soon !!!
That is  why I am not able to communicate with the respectable users   
I really have more questions but I have to wait till I receive messages from 
the site
Thanks again


Your cif file contains 3 settings explaining why cif2struct cannot work.Here is 
the first setting of the cif file.

Cheers

Xavier 

On Tuesday, March 6, 2018 1:27 PM, Sherif Yehia <wien542...@yahoo.com> 
wrote:
 

 Dear  Users 

 The attached  .cif file  data have been compiled from 

the crystallographic data sheet for 
"HoCo3 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0452309).
When I try to use cif2struct   I get the following error 

Cell dimension(s) missing! F F F
Can I get some advice  to get  case.struct

Thank you


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[Wien] Importing .cif files to struct

[Sherif Yehia]

Dear  Users 

 The attached  .cif file  data have been compiled from 

the crystallographic data sheet for 
"HoCo3 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0452309).
When I try to use cif2struct   I get the following error 

Cell dimension(s) missing! F F F
Can I get some advice  to get  case.struct

Thank you


sm_isp_sd_0452309_download(2).cif
Description: application/vnd.multiad.creator.cif
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Re: [Wien] Wien Digest, Vol 147, Issue 4

[Sherif Yehia]

Dear  Users  

  In calculating YFe2  I got this result for the moment as follows 

 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.98948
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.31749
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.8
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =    6.82028
Can I ask is the  MMTOT  per formula unit 

Thank you

  
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[Wien] LibXc

[Sherif Yehia]

Dear users
I hope I can get answer for this error sorry I read all libxc  comments Not 
getting solution
I am using wien_17_1operating system red hat server &  compiler 
parallel_studio_xe_2018_update1_cluster_edition
&  libxc-4.0.4   


compilers_and_libraries_2018.1.163/linux/mkl/lib/ -pthread  -lmkl_lapack95_lp64 
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -qopenmp -lpthread 
-L/opt/etsf/lib -lxcf03 -lxc 
libxc.o: In function `libxc_':
libxc.F:(.text+0xda8): undefined reference to `xc_f03_mgga_x_tb09_set_params_'
libxc.F:(.text+0xdcd): undefined reference to `xc_f03_mgga_x_tb09_set_params_'
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/sherif2/Desktop/m17/SRC_lapw0'
make: *** [se___
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[Wien] NOT GETTING MAILS

[sherif Yehia]

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[Wien] Help-in getting mail

[sherif Yehia]

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Re: [Wien] x symmetry 2 missing

[Sherif Yehia]

Hello 

I would like to ask if wien2k can perform Quasi harmonic approximation
Thanks all for the help 

On Thursday, April 19, 2012 11:29 PM, Peter Blaha 
 wrote:
 

 Most likely another "rounding problem".

      -3    0.  0.7000  0.20839000

coordinates like 0.7000  are NOT 2/3 and thus pose a severe problem.

Start all over again, correct the positions already in your xyz file,
and probably nn or sgroup will also find some "equivalency" of some atoms
and higher symmetry.


Am 19.04.2012 19:26, schrieb MingWenmei:
> Sorry I forgot to attach the two files. Now they are here
>
> Dear all,
>
> I'm trying to do a calculation of slab structure, but in the initialization 
> "symmetry" is always stuck there with the warning "symmetry(00:58:14) 2 
> missing". As I looked into the
> source code this warning is from "SRC_symmetry/dirdef.f. Basically it 
> terminated when trying to determine the local rotation matrix and symmetry. 
> So in struct_st it only has the
> first 4 four atoms with the remaining 28 omiited.
>
> I searched for previous similar cases like 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I 
> replaced the rstruc.f and recompiled, but problem is still
> here without any effect.
>
> Please take a look at the attached for Struct and Struct_st files I got. Any 
> help will be greatly appreciated.
>
> Thanks so much.
> Wenmei
>
>
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--
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Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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[Wien] P21/c or space group 11

[Sherif Yehia]

Dear? Moore

??? Thank you very much for your kind reply
I was lucky? to? find? very interesting? and powerful publication by I. Mazin 
in phy rev letter 2007

on LuNiO3. I was able to reproduce the same DOS using P21/n? space group 14

I hope I am NOT? wrong

I am not sure? as well why?? P21/n repeated in the interface 3 times???

?? Thank you 

--- On Tue, 7/13/10, E.A.Moore e.a.moore at open.ac.uk wrote:

From: E.A.Moore e.a.mo...@open.ac.uk
Subject: Re: [Wien] enthalpy of formation
To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, July 13, 2010, 6:36 PM




 
 

 







Try P21/c or space group 11, but be
carefuk as it maybe a non-standard setting. 

 ? 

Elaine A. Moore 

Open University 

 ? 









From:
Sherif Yehia [mailto:wien542002 at yahoo.com] 

Sent: 09 July 2010 14:18

To: A
 Mailing list for WIEN2k users

Subject: Re: [Wien] enthalpy of
formation 



 ? 


 
  
  Dear? Wien
  users 
   ? 
  I would?
  like to ??set up? a case? RNiO3(R=Gd , Y , Sm
  etc)?? I know the lattice parameters ?and the angles from
  publications.  
   ? 
  Structure is
  monoclinic ???(space group is P21/n)  
   ? 
  My question is
  when I build case.struct ???what would
  be my input for the space group. 
  ? 
  Thank? you 
  

  

  --- On Thu, 7/1/10, Stefaan Cottenier Stefaan.Cottenier at UGent.be
  wrote: 
  

  From: Stefaan Cottenier Stefaan.Cottenier at UGent.be

  Subject: Re: [Wien] enthalpy of formation

  To:  A Mailing list for WIEN2k users 
  wien at zeus.theochem.tuwien.ac.at

  Date: Thursday, July 1, 2010, 5:41 PM 
  
  

   I woluld like to know how to calculate the enthalpy of formation for
  Fe2Ti???

  

  See for instance http://dx.doi.org/10.1103/PhysRevB.73.144104 (Eq. 1)

  

  Stefaan

  

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[Wien] enthalpy of formation

[Sherif Yehia]

Dear? Wien users


I would? like to ??set
up? a case? RNiO3(R=Gd , Y , Sm etc)?? I know the lattice parameters ?and 
the angles from publications. 


Structure is monoclinic ???(space
group is P21/n) 


My question is when I build case.struct
???what would be my input for the space group.

?

Thank? you



--- On Thu, 7/1/10, Stefaan Cottenier Stefaan.Cottenier at UGent.be wrote:

From: Stefaan Cottenier stefaan.cotten...@ugent.be
Subject: Re: [Wien] enthalpy of formation
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Thursday, July 1, 2010, 5:41 PM


 I woluld like to know how to calculate the enthalpy of formation for Fe2Ti???

See for instance http://dx.doi.org/10.1103/PhysRevB.73.144104 (Eq. 1)

Stefaan

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