Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Gavin Abo]

See comments below.

here is correct inst configuration from attached struct file:
This configuration is uddu and not udud. Right?


The answer to the above question depends on how you define udud.  It is 
udud if you define it as follows.


For the "instgen_lapw -ask" input and case.inst below, you have Fe1 as 
up and Fe2 as down.  So you have specified ud configuration to the 
program.  As you should see in case.inst, there is only spin state 
blocks for each of the nonequivalent atomic positions as the WIEN2k 
program handles the duplicate atoms (equivalent atomic positions) for you.


So for the structure, you have specified (for the positions seen in your 
case.struct):


Fe1 nonequivalent atomic position: X=0.3334 Y=0.6668 
Z=0.5000 (up spin)
     - Fe1 equivalent atomic position: X=0. Y=0.3332 
Z=0.  (up spin)


Fe2 nonequivalent atomic position: X=0.3334 Y=0.6668 
Z=0.30898400 (down spin)
     - Fe2 equivalent atomic position: X=0. Y=0.3332 
Z=0.80898400 (down spin)


So you have udud configuration for your structure with position(1/3, 
2/3, 1/2) as up, (1/3, 2/3, 0.308984) as down, (2/3, 1/3, 0) as up, and

(2/3, 1/3, 0.808984) as down.

If it is uddu configuration then please guide me how to get udud 
configuration (I can switch the spin manually but I just want to be 
sure that why I am not getting from instge_lapw -ask).


generate atomic configuration for atom 4 : Fe1
select spinpolarization up, dn or non-magnetic ( u, d, n )
u
..
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N



generate atomic configuration for atom 8 : Fe2
select spinpolarization up, dn or non-magnetic ( u, d, n )
d



..
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N







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[Wien] [SPAM?] Re: Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Enamul Haque]

Dear Sir,
I did a mistake in my previous email.
here is correct inst configuration from attached struct file:This configuration 
is uddu and not udud. Right?If it is uddu configuration then please guide me 
how to get udud configuration (I can switch the spin manually but I just want 
to be sure that why I am not getting from instge_lapw -ask). 

..
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N..
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N

generated from 
8 Atoms found:  with labels Cs1  Cs2  Cs3  Fe1  Cl1  Cl2  Cl3  Fe2  
generate atomic configuration for atom 1 : Cs1
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 2 : Cs2
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 3 : Cs3
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 4 : Fe1
select spinpolarization up, dn or non-magnetic ( u, d, n )
u
generate atomic configuration for atom 5 : Cl1
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 6 : Cl2
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 7 : Cl3
select spinpolarization up, dn or non-magnetic ( u, d, n )
n
generate atomic configuration for atom 8 : Fe2
select spinpolarization up, dn or non-magnetic ( u, d, n )
d

Best Regards,

Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, 
Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133 

On Thursday, August 23, 2018, 5:20:03 PM GMT+6, Enamul Haque 
 wrote:  
 
 Dear Sir,We get SG  8 Cm if we run sgroup with "x sgroup -settol .0100".
Anyway, now we are convinced with SG P63mc which belongs to the hexagonal 
family.
>From the new structure file (two Fe sites with multi. 2) we got below 
>case.inst file but I am not able to get the point "how I can decide udud 
>configuration" from this case.inst file?.
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N >>> u
4,-1,0.5  N >>> d
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N  >> d
4,-1,1.0  N >>> u

 END of input (instgen_lapw)


Best Regards,
Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, 
Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133 

On Monday, August 20, 2018, 6:54:50 PM GMT+6, Enamul Haque 
 wrote:  
 
 Dear Wien2k Users and Experts,

We already got sufficient help from Dr. Gavin in this case but we are not 
convinced from the space group point of view.
With the original CIF file (attached), we want to check the ground state energy 
of the AFM case of "Cs3Fe2Cl9" (conventional standard and symmetrized taken 
from MP).
The original structure crystallizes in hexagonal space group (194) with one Fe 
atom having multiplicity 4. 

So to do AFM calculations, we need four Fe atoms (udud configuration is 
reported as a stable structure in AFM case).
We adopted two different ways to make four equivalent Fe atoms (to make udud 
AFM configuration) and in both the ways our space group adopts different 
geometry (SG) which does not fall within the hexagonal family.
Original SG:

H   LATTICE,NONEQUIV.ATOMS:  5 194 P63/mmc
MODE OF CALC=RELA unit=bohr
 14.141194 14.141194 34.315650 90.00 90.00120.00
ATOM   1: X=0.6733 Y=0.3267 Z=0.41670700

Labeling all Fe (1-4) in the file we get from cif2struct from conventional 
standard cif file:

blebleble
CXZ LATTICE,NONEQUIV.ATOMS: 22 8 Cm
MODE OF CALC=RELA unit=bohr
 24.493266 42.160217 14.141194 90.00 90.00125.517869
ATOM   1: X=0.26213500 Y=0.92880100 Z=0.

>From the supercell approach (from the symmetrized cif file after rounding off 
>for two positions of Cl, ending with 50 and 800):

 
 1. initialize (it should be in 194 SG) 2. x supercell (1x1x1 with no shift) 3. 
cp case_super.struct case.struct 4. open in w2web and split one Fe and save it 
and it will redirect you again on w2web 5. hit edit structure option and again 
click on second Fe to split and split all four Fe atoms 6. again click on edit 
structure and put 1-4 on all four Fe atoms (in the second column) and remove 
original Fe atom (you see now five Fe atoms four that you have split and one 
will still on original position. So delete the original one). 
It gave us (attached case.struct)

H   LATTICE,NONEQUIV.ATOMS: 16 156 P3m1
MODE OF CALC=RELA unit=bohr
 14.141194 14.141194 34.315650 90.00 90.00120.00


Now the issue we are facing is:The pristine structure is having SG 194 and 
after converting multiplicity of Fe atom to single atomic positions by two 
different approaches, we are getting two different SGs which do not fall within 
the hexagonal family.

So, Could someone from the expert list please advice us how to do AFM 
calculations of 

Re: [Wien] Problem in wien2k17 installation on remote server

[Gavin Abo]

In WIEN2k 18.2, I have in siteconfig:

   Libraries:

 F  FFTW options: -DFFTW3 -I/home/username/fftw3/include
 FFTW-LIBS:   -L/home/username/fftw3/lib -lfftw3
 FFTW-PLIBS: -lfftw3_mpi

In my SRC_lapw0/compile.msg, I see:

-DFFTW3 -I/home/username/fftw3/include

In the /home/username/fftw3/include directory my system, I have the file 
fftw3.f03.


In your SRC_lapw0/compile.msg, I see:

-I/BIGDATA1/app/intelcompiler/14.0.2/composer_xe_2013_sp1.2.144/mkl/include 
-DFFTW3 -I/usr/lib64/include


Maybe the /usr/lib64/include directory does not have file fftw3.f03.  
For serial complication, it should be possible to use the operating 
system fftw3 library installed with package manager. However, I don't 
think it provided the fftw3 mpi library file (libfftw_mpi.a) such that 
parallel compilation would not work with it.  The fftw3 library can be 
download [ http://www.fftw.org/download.html ] and installed [Refer to 
"Install the library fftw3" at 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-install-version-2014-of-wien2k.html 
].


Also, I cannot remember for sure, but their may have been some 
siteconfig issues with fftw when parallel compiling in 17.1.  Those 
problems should however be fixed in WIEN2k 18.2.


On 8/23/2018 1:56 AM, Lawal Mohammed wrote:

Thank you very much.

Errors in SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are similar:
fft_modules.F(174): error #5102: Cannot open include file 'fftw3.f03' 
include 'fftw3.f03'

.
.
I attached compile.msg file for checking.

It seems similar issue was reported in the list here.

[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html]


But, it is for wien2k13.1, should I use the same suggestion for 
wien2k17.1?

And my case is fftw3.f03 not fftw3-mpi.f03

Thanks for your time once again.
*//*
/Kind regards/
*//*
*/Lawal /*
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Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Gavin Abo]

With instgen_lapw, you specify just ud or dn in that case as you have 
two nonequivalent positions.  Thus, only the one u and one d that you 
see in case.inst.  However, you have a multiplicity of 2 for each of the 
two nonequivalent positions.  So one of the nonequivalent Fe positions 
corresponds to two atoms with uu.  The dd comes from the second 
nonequivalent position.  In total, when you arrange the uu from the 
first two Fe atoms and dd from the second two Fe atoms that gives you an 
udud configuration.



On 8/23/2018 5:20 AM, Enamul Haque wrote:

Dear Sir,
We get SG  8 Cm if we run sgroup with "x sgroup -settol .0100".

Anyway, now we are convinced with SG P63mc which belongs to the 
hexagonal family.


From the new structure file (two Fe sites with multi. 2) we got below 
case.inst file but I am not able to get the point "how I can decide 
udud configuration" from this case.inst file?

..
.
..

Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N >>> u
4,-1,0.5  N >>> d
..
.
.
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N  >> d
4,-1,1.0  N >>> u

 END of input (instgen_lapw)


Best Regards,
Enamul Haque
Mawlana Bhashani Science and Technology University
Tangail, Bangladesh.
Email: ena...@mailaps.org
Cell: +8801831911133
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Re: [Wien] Problem in wien2k17 installation on remote server

[Lawal Mohammed]

Thank you very much.
Errors in SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are similar: 
fft_modules.F(174): error #5102: Cannot open include file 'fftw3.f03' include 
'fftw3.f03'
..I attached compile.msg file for checking. 
It seems similar issue was reported in the list here.
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09751.html]


But, it is for wien2k13.1, should I use the same suggestion for wien2k17.1?And 
my case is fftw3.f03 not fftw3-mpi.f03 
Thanks for your time once again.

Kind regards
Lawal 
 

On Thursday, August 23, 2018, 8:07:28 AM GMT+8, Gavin Abo 
 wrote:  
 
  
The SRC_lapw1/compile.msg is fine now.
 
If you don't have lapw0_mpi and lapw2_mpi, you need to check 
SRC_lapw0/compile.msg and SRC_lapw2/compile.msg, respectively, for errors.
 On 8/22/2018 8:42 AM, Lawal Mohammed wrote:
  
 
 Dear Gavin, 
  Thank you very much for your help. 
  After rerun ./siteconfig_lapw which proper compiler setting, I think it looks 
ok now. However, I attached compile.msg file for checking.  
  Moreover, these are the mpi executable (dstart_mpi  lapw1c_mpi  lapw1_mpi  
lapwso_mpi) that was generated. I think there are still more (like lapw0_mpi, 
lapw2c_mpi  lapw2_mpi nlvdw_mpi) missing as per your previous advice.   
  Thanks a lot for your time. 
  Kind regards.  
Lawal 
 
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lapw0_compile.msg
Description: Binary data


lapw2_compile.msg
Description: Binary data
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Re: [Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Peter Blaha]

From the files you sent, I never get Cm space group.

Anyway, if it is antiferromagnetic, it has only TWO Fe sites, one with 
spin-up and one with dn.


So I used your struct file, but the 4 Fe atoms should probably not be 
splitted into 1-4, but into two positions, each with multiplicity 2, 
such that you get the desired udud spin-pattern.


sgroup gives then P63mc.

PS: You have to distinguish between a hexagonal bravais lattice 
(aac,90,90,120) and a hexagonal space group. If you have a hexagonal 
lattice, but put atoms in in an arbitrary way, it can easily even go to 
P1. So the lattice is still hexagonal, but the SG does not belong to a 
hexagonal SG, since the required symm.ops of a hex.SG are gone.


On 08/20/2018 02:54 PM, Enamul Haque wrote:

Dear Wien2k Users and Experts,


We already got sufficient help from Dr. Gavin in this case but we are 
not convinced from the space group point of view.


With the original CIF file (attached), we want to check the ground state 
energy of the AFM case of "Cs3Fe2Cl9" (conventional standard and 
symmetrized taken from MP).


The original structure crystallizes in hexagonal space group (194) with 
one Fe atom having multiplicity 4.


So to do AFM calculations, we need four Fe atoms (udud configuration is 
reported as a stable structure in AFM case).


We adopted two different ways to make four equivalent Fe atoms (to make 
udud AFM configuration) and in both the ways our space group adopts 
different geometry (SG) which does not fall within the hexagonal family.


Original SG:

H   LATTICE,NONEQUIV.ATOMS:  5 194 P63/mmc
MODE OF CALC=RELA unit=bohr
  14.141194 14.141194 34.315650 90.00 90.00120.00
ATOM   1: X=0.6733 Y=0.3267 Z=0.41670700


Labeling all Fe (1-4) in the file we get from cif2struct from 
conventional standard cif file:


blebleble
CXZ LATTICE,NONEQUIV.ATOMS: *22 8 Cm*
MODE OF CALC=RELA unit=bohr
  24.493266 42.160217 14.141194 90.00 90.00125.517869
ATOM   1: X=0.26213500 Y=0.92880100 Z=0.

 From the supercell approach (from /the symmetrized/ cif file after 
rounding off for two positions of Cl, ending with 50 and 800):



/1. initialize (it should be in 194 SG)/
/2. x supercell (1x1x1 with no shift)/
/3. cp case_super.struct case.struct/
/4. open in w2web and split one Fe and save it and it will redirect you 
again on w2web/
/5. hit edit structure option and again click on second Fe to split and 
split all four Fe atoms/
/6. again click on edit structure and put 1-4 on all four Fe atoms (in 
the second column) and remove original Fe atom (you see now five Fe 
atoms four that you have split and one will still on original position. 
So delete the original one)./


It gave us (attached case.struct)

H   LATTICE,NONEQUIV.ATOMS: 16 *156 P3m1*
MODE OF CALC=RELA unit=bohr
  14.141194 14.141194 34.315650 90.00 90.00120.00


Now the issue we are facing is:
The pristine structure is having SG 194 and after converting 
multiplicity of Fe atom to single atomic positions by two different 
approaches, we are getting two different SGs which do not fall within 
the hexagonal family.



So, Could someone from the expert list please advice us how to do AFM 
calculations of this kind cases and which SG should be appropriate.It 
will be a great help.






Best regards.
Enamul Haque
Mawlana Bhashani Science and Technology University
Tangail, Bangladesh.
Email: ena...@mailaps.org 
Cell: +8801831911133



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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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