[Wien] Anti-ferromagnetism in FeO

[Gavin Abo]

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 
> <mailto: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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