<div dir="ltr">Dear Prof. Gavin,<br><div><br></div><div>                  Thank you for your suggestion. It's working fine now.</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 17:56, 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>Probably you need to use special labels like that described on
      the webpage at:<br>
    </p>
    <p><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html</a><br>
    </p>
    <p><br>
    </p>
    <div>On 6/24/2020 2:28 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite">
      
      <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" target="_blank">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>
          </div>
          _______________________________________________<br>
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        </blockquote>
      </div>
      <br clear="all">
      <div><br>
      </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>
    </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>