[Wien] Error in nn and CORE electrons leak out
Laurence Marks
L-marks at northwestern.edu
Mon Jul 22 17:42:48 CEST 2013
The simplest thing to do is change atom 6 to (0,0,0). However, I am
99% certain that you have either entered the structure incorrectly, or
been given an incorrect structure by someone. If I look at what you
have then the Ba at site one is grossly under-coordinated. Maybe that
only has partial occupancy as well?
Wien2k cannot handle partial occupancies. For this you would need to
create some sort of supercell, but that gets complicated.
On Mon, Jul 22, 2013 at 10:12 AM, Jifeng Sun <sun at magnet.fsu.edu> wrote:
> Hi Hong,
>
> Thank you for your reply. I tried your suggestion but the problem still exits. I think the
> problem might be in the occupancy of the oxygen. In fact, the occupancy for those oxygen
> atoms is 0.25. Do I need to set up a supercell to deal with this? I haven't done any
> calculations using supercell. Any suggestions? Thanks!
>
> Cheers,
> Jifeng
>
> --
> Jifeng Sun
>
> Graduate Research Assistant
> National High Magnetic Field Laboratory
> Condensed Matter Science
> Chemical & Biomedical Engineering
> FAMU-FSU College of Engineering
> Florida State University
> sun at magnet.fsu.edu
>
> ----- Original Message -----
> From: "Hong Jiang" <jiangh99 at googlemail.com>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, July 22, 2013 12:09:52 AM
> Subject: Re: [Wien] Error in nn and CORE electrons leak out
>
> Hi,
> It is very likely that your struct file is problematic. How did you get
> your struct file? If you have the structure in the cif format, try to
> use cif2struct.
>
> Hong
>
> 于 2013/7/22 10:33, Jifeng Sun 写道:
>> Dear Wien2K users,
>>
>> I am fairly new to Wien2k and recently I was trying to set up a calculation of Ba3Sm2O5Cl2.
>> Here is the .struct file:
>>
>> Ba3Sm2O5Cl2_test
>> P LATTICE,NONEQUIV.ATOMS: 6128_P4/mnc
>> MODE OF CALC=RELA unit=ang
>> 8.473535 8.473535 47.453876 90.000000 90.000000 90.000000
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 2 ISPLIT= 2
>> ATOM -1:X= 0.50000000 Y=0.50000000 Z=0.50000000
>> Ba NPT= 781 R0=0.00001000 RMT= 2.4300 Z: 56.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.16473000
>> MULT= 4 ISPLIT= 2
>> ATOM -2:X= 0.00000000 Y=0.00000000 Z=0.83527000
>> ATOM -2:X= 0.50000000 Y=0.50000000 Z=0.66473000
>> ATOM -2:X= 0.50000000 Y=0.50000000 Z=0.33527000
>> Ba NPT= 781 R0=0.00001000 RMT= 2.4300 Z: 56.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.58524000
>> MULT= 4 ISPLIT= 2
>> ATOM -3:X= 0.00000000 Y=0.00000000 Z=0.41476000
>> ATOM -3:X= 0.50000000 Y=0.50000000 Z=0.08524000
>> ATOM -3:X= 0.50000000 Y=0.50000000 Z=0.91476000
>> Sm NPT= 781 R0=0.00001000 RMT= 2.0700 Z: 62.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -4: X=0.00000000 Y=0.00000000 Z=0.70630000
>> MULT= 4 ISPLIT= 2
>> ATOM -4:X= 0.00000000 Y=0.00000000 Z=0.29370000
>> ATOM -4:X= 0.50000000 Y=0.50000000 Z=0.20630000
>> ATOM -4:X= 0.50000000 Y=0.50000000 Z=0.79370000
>> Cl NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 17.0
>> 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=0.10220000
>> MULT= 8 ISPLIT= 8
>> ATOM -5:X= 0.00000000 Y=0.50000000 Z=0.89780000
>> ATOM -5:X= 0.50000000 Y=0.00000000 Z=0.10220000
>> ATOM -5:X= 0.50000000 Y=0.00000000 Z=0.89780000
>> ATOM -5:X= 0.50000000 Y=0.00000000 Z=0.60220000
>> ATOM -5:X= 0.50000000 Y=0.00000000 Z=0.39780000
>> ATOM -5:X= 0.00000000 Y=0.50000000 Z=0.60220000
>> ATOM -5:X= 0.00000000 Y=0.50000000 Z=0.39780000
>> O NPT= 781 R0=0.00010000 RMT= 0.5600 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 -6: X=0.93000000 Y=0.93000000 Z=0.50000000
>> MULT= 8 ISPLIT= 8
>> ATOM -6:X= 0.07000000 Y=0.07000000 Z=0.50000000
>> ATOM -6:X= 0.07000000 Y=0.93000000 Z=0.50000000
>> ATOM -6:X= 0.93000000 Y=0.07000000 Z=0.50000000
>> ATOM -6:X= 0.57000000 Y=0.43000000 Z=0.00000000
>> ATOM -6:X= 0.43000000 Y=0.57000000 Z=0.00000000
>> ATOM -6:X= 0.57000000 Y=0.57000000 Z=0.00000000
>> ATOM -6:X= 0.43000000 Y=0.43000000 Z=0.00000000
>> O NPT= 781 R0=0.00010000 RMT= 0.5600 Z: 8.0
>> LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068
>> 0.0000000 0.7071068 0.7071068
>> -1.0000000 0.0000000 0.0000000
>> 16 NUMBER OF SYMMETRY OPERATIONS
>>
>> The problem is when I used the default RMT value for oxygen, I would have core electrons
>> leak out. However, when I tried to increase the RMT values and if the value is larger than
>> 0.6, I would have an error in nn: (also tried to lower the separation energy, didn't work)
>>
>> ERROR !!!!!!!!!!!!!!!
>> RMT( 6)=0.60000 AND RMT( 6)=0.60000
>> SUMS TO 1.20000 GT NNN-DIST= 1.18629
>> NN ENDS
>>
>> I am thinking that it is because the four oxygen atoms (Atom: -6) are so close to each other.
>> But how to deal with this? Thanks!
>>
>> Cheers,
>> Jifeng
>>
>> --
>> Jifeng Sun
>>
>> Graduate Research Assistant
>> National High Magnetic Field Laboratory
>> Condensed Matter Science
>> Chemical & Biomedical Engineering
>> FAMU-FSU College of Engineering
>> Florida State University
>> sun at magnet.fsu.edu
>>
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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