[Wien] Anti-ferromagnetism in FeO

[Gavin Abo]

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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