[Wien] inclmcopy setup
Saeid Jalali
sjalali at phys.ui.ac.ir
Tue Feb 22 05:07:34 CET 2011
I noticed that the multiplicity of the Pu3 is 2. So, maybe it is not
necessary to make double the structure. You can also decompose the Pu3 with
MULT=2 to 2 Pu atoms (Pu3 and Pu4), each ones with MULT=1. You can impose
two different labels for Pu3 and Pu4 atoms. In this case, you will have 4 Pu
nonequivalent atoms in your inst file and do not need to make it double.
This will save your CPU time.
But, as Peter said, one needs to physically and chemically understand your
compound and the symmetry of each atom and its magnetic orderings and so on.
Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4776
Fax No. :+98-0311-793 2409
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
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>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Saeid Jalali
>Sent: Tuesday, February 22, 2011 7:05 AM
>To: 'A Mailing list for WIEN2k users'
>Subject: Re: [Wien] inclmcopy setup
>
>There are 3 (and not 4) nonequivalent Pu atoms in your structure and
>inst
>files. The magnetic ordering in your case.inst file is up-up-dn:
>^^
>|||
> v
>This may not give zero total magnetic moment, as they cannot cancel each
>other, if their symmetries are the same.
>The number of magnetic atoms (with similar symmetries) should be even
>for
>doing AFM calculations. If you have 6 Pu atoms, you can define the
>up-dn-up-dn-up-dn ordering:
>^
>||
> v
>
>Maybe you need to make double the structure along Z-axis.
>
>Sincerely yours,
>S. Jalali
>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>Saeid Jalali Asadabadi,
>Department of Physics, Faculty of Science,
>University of Isfahan (UI), Hezar Gerib Avenue,
>81744 Isfahan, Iran.
>Phones:
>Dep. of Phys. :+98-0311-793 2435
>Office :+98-0311-793 4776
>Fax No. :+98-0311-793 2409
>E-mail :sjalali at phys.ui.ac.ir
> :sjalali at sci.ui.ac.ir
> :sjalali at mailaps.org
> :saeid.jalali.asadabadi at gmail.com
> :s_jalali_a at yahoo.com
>Homepage :http://sci.ui.ac.ir/~sjalali
>www :http://www.ui.ac.ir
>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
>>-----Original Message-----
>>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of hao wang
>>Sent: Tuesday, February 22, 2011 5:12 AM
>>To: wien at zeus.theochem.tuwien.ac.at
>>Subject: [Wien] inclmcopy setup
>>
>>Dear Prof. Blaha and users,
>> Thank you very much.
>> The PuO2 AF structure file built along (001). 4 Pu have the same
>>symmetry and Pu1=Pu2=up, Pu3=dn. the inst file is attached. the net
>spin
>>is zero. So please tell me where is wrong.
>>
>>the inst file for 3 kinds of Pu atoms
>>
>>Pu
>>Rn 4
>>5, 3,3.0 N
>>5, 3,0.0 N
>>5,-4,2.0 N
>>5,-4,0.0 N
>>6, 2,1.0 N
>>6, 2,0.0 N
>>7,-1,1.0 N
>>7,-1,1.0 N
>>Pu
>>Rn 4
>>5, 3,3.0 N
>>5, 3,0.0 N
>>5,-4,2.0 N
>>5,-4,0.0 N
>>6, 2,1.0 N
>>6, 2,0.0 N
>>7,-1,1.0 N
>>7,-1,1.0 N
>>Pu
>>Rn 4
>>5, 3,0.0 N
>>5, 3,3.0 N
>>5,-4,0.0 N
>>5,-4,2.0 N
>>6, 2,0.0 N
>>6, 2,1.0 N
>>7,-1,1.0 N
>>7,-1,1.0 N
>>O
>>He 3
>>2,-1,1.0 N
>>2,-1,1.0 N
>>2, 1,1.0 N
>>2, 1,1.0 N
>>2,-2,1.0 N
>>2,-2,1.0 N
>>
>>
>>For sure, I used the suggested structure of 4 kinds of Pu atoms like:
>>
>>puo2
>>P LATTICE,NONEQUIV.ATOMS: 5
>>MODE OF CALC=RELA unit=bohr
>> 10.318287 10.318287 10.318287 90.000000 90.000000 90.000000
>>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT= 8
>>Pu1 NPT= 781 R0=0.00000100 RMT= 2.17 Z: 94.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>> MULT= 1 ISPLIT= 8
>>Pu2 NPT= 781 R0=0.00000100 RMT= 2.17 Z: 94.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>> MULT= 1 ISPLIT= 8
>>Pu3 NPT= 781 R0=0.00000100 RMT= 2.17 Z: 94.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -4: X=0.25000000 Y=0.25000000 Z=0.25000000
>> MULT= 8 ISPLIT= 8
>> -4: X=0.75000000 Y=0.75000000 Z=0.25000000
>> -4: X=0.75000000 Y=0.25000000 Z=0.75000000
>> -4: X=0.25000000 Y=0.75000000 Z=0.75000000
>> -4: X=0.25000000 Y=0.25000000 Z=0.75000000
>> -4: X=0.75000000 Y=0.75000000 Z=0.75000000
>> -4: X=0.75000000 Y=0.25000000 Z=0.25000000
>> -4: X=0.25000000 Y=0.75000000 Z=0.25000000
>>O NPT= 781 R0=0.00010000 RMT= 1.92 Z: 8.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -5: X=0.00000000 Y=0.50000000 Z=0.50000000
>> MULT= 1 ISPLIT= 8
>>Pu4 NPT= 781 R0=0.00000100 RMT= 2.17 Z: 94.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 8 NUMBER OF SYMMETRY OPERATIONS
>>
>>
>>the same process was passed and a Pmmm subgroup is obtained and is
>>neither t nor k relationship with Fm-3m.
>>
>>
>>thank you very much
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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