<div dir="ltr">Dear WIEN2K users,<br> I want to calculate bandgaps for TM oxides using MBJ functional(PRL 102, 226401 (2009)). For this, I am trying to calculate LDA+U for Nio following the <br>instructions from Constraint_U.pdf by Madsen and Novak and <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09014.html" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg09014.html</a><br clear="all"><div><br></div><div>Steps,<br></div><div> (1) Using W2web I generated F-centered NiO struct file with a=7.927 and set RMT values as 2.3 and 1.65 for NI and O respectively.<br></div><div>(2) I run Supercell with 2x2x2 F-centered options. This gives,<br>NiO <wbr> <wbr> <br>F LATTICE,NONEQUIV. ATOMS 16 <br>MODE OF CALC=RELA unit=ang <br> 29.959730 29.959730 29.959730 90.000000 90.000000 90.000000<br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Ni NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 28.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Ni NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 28.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.000000<br>.<br>.<br></div><div>0 no. of symmetry operations<br></div><div>(3) I copied this file from NiO_ldapu_super.structand and pasted in original struct file with changing the first Ni to Ni1. Then I ran the command for <br>sgroup and copied from NiO_ldapu.struct_sgroup to my NiO_ldapu.struct. and this contains<br><br>NiO <wbr> <wbr> <br>F LATTICE,NONEQUIV.ATOMS: 5 225 Fm-3m<br>MODE OF CALC=RELA unit=ang <br> 29.959730 29.959730 29.959730 90.000000 90.000000 90.000000<br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Ni1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 28.<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br></div><div>After these steps, I initiated the calculation with all default values present in the w2web but got the error as,<br><br><pre><b>next is setrmt </b>
<b>next is nn </b>
At line 202 of file nn.f (unit = 20, file = 'NiO_ldapu.struct')
Fortran runtime error: Bad value during integer read
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
DSTMAX: 33.255300300000002
iix,iiy,iiz 3 3 5 89.879189999999994 89.879189999999994 149.79865000000001
0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/dft/WIEN2k-main/WIEN2k_<wbr>14.2/nn nn.def failed
<b>n stop error n </b>
Another question When I am using case.indm file for calculating case.dmatup for CoO(struct file from example), I am getting error and<br>nothing is creted in the case.dmatup or -dn files</pre><pre>So I would like to request the experts to suggest me the steps so that I <br>can fix this problem. Any reply will be greately appreciated,<br><br><br></pre><pre>Sincerely, <br clear="all"></pre></div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">Abhilash Patra<div>Research Scholar(Ph.D.)</div><div>School of Physical sciences</div><div>NISER,BBSR</div></div></div></div></div>
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