[Wien] Anti-ferromagnetism in FeO

[shamik chakrabarti]

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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