[Wien] Anti-ferromagnetism in FeO
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 24 17:58:13 CEST 2020
Dear Prof. Gavin,
Thank you for your suggestion. It's working fine now.
with regards,
On Wed, 24 Jun 2020 at 17:56, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> Probably you need to use special labels like that described on the webpage
> at:
>
> http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
>
>
> On 6/24/2020 2:28 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
> If I accept the new struct file created by nn
> I am not able to model AFM order. what to do?
>
> Looking forward to hearing from you.
>
> with regards,
>
> On Wed, 24 Jun 2020 at 08:01, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> If a struct file fails during initialization (init_lapw), it is very
>> likely that it will fail and not work during the scf. Your failed error
>> during the scf seems to be proof of that as during init_lapw your struct
>> file seems to fail right away during the nn step with errors "Mult not
>> equal. PLEASE CHECK outputnn-file":
>>
>> username at computername:~/wiendata/FeO_V$ ls -l FeO_V.struct
>> -rw-r--r-- 1 username username 6781 Jun 23 14:14 FeO_V.struct
>> username at computername:~/wiendata/FeO_V$ init_lapw -s nn
>> next is nn
>> next is nn
>> > nn (20:25:10) specify nn-bondlength factor: (usually=2) [and
>> optionally dlimit, dstmax (about 1.d-5, 20)]
>> 2
>> DSTMAX: 20.000000000000000
>> iix,iiy,iiz 4 4 4
>> 31.615120000000001 31.615120000000001 31.615120000000001
>>
>> ATOM 1 Fe ATOM 8 O
>> RMT( 1)=2.06000 AND RMT( 8)=1.77000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 2 Fe ATOM 5 O
>> RMT( 2)=2.06000 AND RMT( 5)=1.77000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 3 Fe ATOM 5 O
>> RMT( 3)=2.06000 AND RMT( 5)=1.77000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 4 Fe ATOM 5 O
>> RMT( 4)=2.06000 AND RMT( 5)=1.77000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 5 O ATOM 2 Fe
>> RMT( 5)=1.77000 AND RMT( 2)=2.06000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 6 O ATOM 3 Fe
>> RMT( 6)=1.77000 AND RMT( 3)=2.06000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 7 O ATOM 2 Fe
>> RMT( 7)=1.77000 AND RMT( 2)=2.06000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>>
>> ATOM 8 O ATOM 2 Fe
>> RMT( 8)=1.77000 AND RMT( 2)=2.06000
>> SUMS TO 3.83000 LT. NN-DIST= 3.95189
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>
>> NN created a new FeO_V.struct_nn file
>> STOP NN created a new CASE.STRUCT_NN FILE
>> 0.0u 0.0s 0:01.72 1.1% 0+0k 0+72io 0pf+0w
>> -----> check in FeO_V.outputnn for overlapping spheres,
>> coordination and nearest neighbor distances
>> nn has created a new struct file with different multiplicities
>> On 6/23/2020 8:27 AM, shamik chakrabarti wrote:
>>
>> Dear Wien2k users,
>> I want to simulate antiferromagnetism in
>> FeO. For that I have created a struct file (attached in the mail) in which
>> the nearest neighbour Fe are presented as inequivalent atoms. I have edited
>> the case.inst file and flip the spin of nearest neighbour Fe atoms. I have
>> also added U = 5eV for all the Fe (4 in numbers) atoms. During volume
>> optimization I got the following error
>>
>> cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go)
>>
>> > lapw0 (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k 0+6072io 0pf+0w
>> > lapw1 -up -orb (19:44:18) 42.8u 20.6s 0:24.38 260.2% 0+0k
>> 0+41480io 0pf+0w
>> > lapw1 -dn -orb (19:44:42) 44.7u 19.3s 0:19.66 326.1% 0+0k
>> 0+41440io 0pf+0w
>> > lapw2 -up -orb (19:45:02) 0.0u 0.0s 0:00.02 300.0% 0+0k 0+8io
>> 0pf+0w
>> error: command /usr/local/Wien2k/lapw2 uplapw2.def failed
>>
>> > stop error
>>
>> The case.output2up & case.scf2up are empty.
>>
>> Thanks in advance.
>>
>> with regards,
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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> Wien mailing list
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> SEARCH the MAILING-LIST at:
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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