[Wien] Error in nn and CORE electrons leak out
Hong Jiang
jiangh99 at googlemail.com
Tue Jul 23 02:27:54 CEST 2013
Hi Jifeng,
If the occupancy is partial, I think the simplest scheme is to remove
some oxygen atoms in terms of the stoichiometry of the system. That will
result in two problems:
1) the symmetry will be lowered,
2) it is not unique which oxygen atoms should be removed.
Maybe you can try to do a statistical average on different ways of
removing oxygen atoms in terms of the total energy .
I hope it is helpful.
Hong
On 07/22/2013 11:12 PM, Jifeng Sun 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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