<div dir="ltr">Dear Prof. Gavin,<br><div><br></div><div> If I accept the new struct file created by nn I am not able to model AFM order. what to do?</div><div><br></div><div>Looking forward to hearing from you.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 24 Jun 2020 at 08:01, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>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 "<font color="#ff0000">Mult not equal. PLEASE
CHECK outputnn-file</font>":<br>
</p>
<p>username@computername:~/wiendata/FeO_V$ ls -l FeO_V.struct <br>
-rw-r--r-- 1 username username 6781 Jun 23 14:14 FeO_V.struct<br>
username@computername:~/wiendata/FeO_V$ init_lapw -s nn<br>
next is nn <br>
next is nn <br>
> nn (20:25:10) specify nn-bondlength factor: (usually=2)
[and optionally dlimit, dstmax (about 1.d-5, 20)]<br>
2<br>
DSTMAX: 20.000000000000000 <br>
iix,iiy,iiz 4 4 4
31.615120000000001 31.615120000000001
31.615120000000001 <br>
<br>
ATOM 1 Fe ATOM 8 O <br>
RMT( 1)=2.06000 AND RMT( 8)=1.77000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 2 Fe ATOM 5 O <br>
RMT( 2)=2.06000 AND RMT( 5)=1.77000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 3 Fe ATOM 5 O <br>
RMT( 3)=2.06000 AND RMT( 5)=1.77000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 4 Fe ATOM 5 O <br>
RMT( 4)=2.06000 AND RMT( 5)=1.77000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 5 O ATOM 2 Fe <br>
RMT( 5)=1.77000 AND RMT( 2)=2.06000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 6 O ATOM 3 Fe <br>
RMT( 6)=1.77000 AND RMT( 3)=2.06000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 7 O ATOM 2 Fe <br>
RMT( 7)=1.77000 AND RMT( 2)=2.06000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<br>
ATOM 8 O ATOM 2 Fe <br>
RMT( 8)=1.77000 AND RMT( 2)=2.06000<br>
SUMS TO 3.83000 LT. NN-DIST= 3.95189<br>
<font color="#ff0000"> WARNING: Mult not equal. PLEASE CHECK
outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file</font><br>
<br>
NN created a new FeO_V.struct_nn file<br>
STOP NN created a new CASE.STRUCT_NN FILE<br>
0.0u 0.0s 0:01.72 1.1% 0+0k 0+72io 0pf+0w<br>
-----> check in FeO_V.outputnn for overlapping spheres, <br>
coordination and nearest neighbor distances<br>
nn has created a new struct file with different multiplicities<br>
</p>
<div>On 6/23/2020 8:27 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div> 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 </div>
<div><br>
</div>
<div> cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go)<br>
<br>
> lapw0 (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k
0+6072io 0pf+0w<br>
> lapw1 -up -orb (19:44:18) 42.8u 20.6s 0:24.38
260.2% 0+0k 0+41480io 0pf+0w<br>
> lapw1 -dn -orb (19:44:42) 44.7u 19.3s 0:19.66
326.1% 0+0k 0+41440io 0pf+0w<br>
> lapw2 -up -orb (19:45:02) 0.0u 0.0s 0:00.02
300.0% 0+0k 0+8io 0pf+0w<br>
error: command /usr/local/Wien2k/lapw2 uplapw2.def failed<br>
<br>
> stop error<br>
<div><br>
</div>
<div>The case.output2up & case.scf2up are empty.</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>with regards, </div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>