<div dir="ltr"><div><div><div>Dear Martin<br></div> Thanks for your reply. I have tried this shift with 0 and 2 both but I am getting same error in both cases. First time I am doing this. Please give some suggestion.<br>
<br></div>Regards<br></div>wasim <br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 15, 2013 at 2:52 PM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wasim,<br>
<br>
I am far from being an expert, but when you call supercell you shift all atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe nn has difficulties with that.<br>
<br>
Best regards,<br>
<br>
Martin Pieper<br>
<br>
<br>
<br>
Am 15.07.2013 08:55, schrieb wasim raja Mondal:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear wien2k experts<br>
<br>
I am doing constrained DFT calculation of NiO following discussion by<br>
laurence marks in the wien2k mailing list. The following steps I have<br>
done:<br>
<br>
(1) I have created usual NiO.struct file using crystal editor which is<br>
following:<br>
<br>
NiO<br>
F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m<br>
MODE OF CALC=RELA unit=bohr<br>
7.927000 7.927000 7.927000 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= 2.3000 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=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 8<br>
O 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 8.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0 NUMBER OF SYMMETRY OPERATIONS<br>
<br>
(2) Next I have generated supercell program and getting following errors:<br>
<br>
Program generates supercell from a WIEN struct file.<br>
<br>
Filename of struct file:<br>
NiO.struct<br>
<br>
Number of cells in x direction:<br>
2<br>
Number of cells in y direction:<br>
2<br>
Number of cells in z direction:<br>
2<br>
Optional shift all atoms by the same amount (fractional coordinates).<br>
Please enter x shift:<br>
2<br>
Please enter y shift:<br>
2<br>
Please enter z shift:<br>
2<br>
<br>
Current structure has lattice type F <br>
Enter your target lattice type: (P,B,F)<br>
F<br>
Target lattice type will be F <br>
<br>
Supercell generated sucessfully.<br>
Stored in struct file: NiO_super.struct <u></u> <br>
<br>
You may need to replace an atom by an impurity or distort the positions, ....<br>
raja@viper5:~/BaRuO3_wien2k/<u></u>constr_DFT/NiO$ ls<br>
fort.21 :log NiO.struct NiO.struct_ii NiO_super.struct nn.def <br>
setrmt.bva setrmt.nnshells setrmt.outputnn setrmt.struct <br>
setrmt.struct_nn setrmt.struct_setrmt<br>
raja@viper5:~/BaRuO3_wien2k/<u></u>constr_DFT/NiO$ vi NiO.struct<br>
raja@viper5:~/BaRuO3_wien2k/<u></u>constr_DFT/NiO$ init_lapw<br>
next is setrmt<br>
Automatic determination of RMTs. Please specify the desired RMT reduction<br>
compared to almost touching spheres.<br>
Typically, for a single calculation just hit enter, for force minimization<br>
use 1-5; for volume effects you may need even larger reductions.<br>
<br>
Enter reduction in %<br>
0<br>
Use old or new scheme (o/N)<br>
N<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about<br>
1.d-5, 20)]<br>
DSTMAX: 20.0000000000000 <br>
iix,iiy,iiz 5 5 5 39.6350000000000 <br>
39.6350000000000 39.6350000000000 <br>
NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency<br>
forrtl: severe (24): end-of-file during read, unit 20, file<br>
/home/raja/BaRuO3_wien2k/<u></u>constr_DFT/NiO/NiO.struct<br>
Image PC Routine Line <br>
Source <br>
nn 00000000004955EE Unknown Unknown Unknown<br>
nn 0000000000494086 Unknown Unknown Unknown<br>
nn 000000000044B462 Unknown Unknown Unknown<br>
nn 000000000040F1BC Unknown Unknown Unknown<br>
nn 000000000040E6DC Unknown Unknown Unknown<br>
nn 000000000042F7B5 Unknown Unknown Unknown<br>
nn 000000000042D648 Unknown Unknown Unknown<br>
nn 000000000040597A MAIN__ 218 nn.f<br>
nn 000000000040349C Unknown Unknown Unknown<br>
libc.so.6 00002B233B4AA76D Unknown Unknown Unknown<br>
nn 0000000000403399 Unknown Unknown Unknown<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w<br>
error: command /home/raja/wien2k_<u></u>installation/nn nn.def failed<br>
atom Z RMT-max RMT<br>
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<br>
a<br>
nn (17:45:12) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about<br>
1.d-5, 20)]<br>
2<br>
DSTMAX: 20.0000000000000 <br>
iix,iiy,iiz 5 5 5 39.6350000000000 <br>
39.6350000000000 39.6350000000000 <br>
NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency<br>
forrtl: severe (24): end-of-file during read, unit 20, file<br>
/home/raja/BaRuO3_wien2k/<u></u>constr_DFT/NiO/NiO.struct<br>
Image PC Routine Line <br>
Source <br>
nn 00000000004955EE Unknown Unknown Unknown<br>
nn 0000000000494086 Unknown Unknown Unknown<br>
nn 000000000044B462 Unknown Unknown Unknown<br>
nn 000000000040F1BC Unknown Unknown Unknown<br>
nn 000000000040E6DC Unknown Unknown Unknown<br>
nn 000000000042F7B5 Unknown Unknown Unknown<br>
nn 000000000042D648 Unknown Unknown Unknown<br>
nn 000000000040597A MAIN__ 218 nn.f<br>
nn 000000000040349C Unknown Unknown Unknown<br>
libc.so.6 00002B8A5151076D Unknown Unknown Unknown<br>
nn 0000000000403399 Unknown Unknown Unknown<br>
0.0u 0.0s 0:04.47 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/raja/wien2k_<u></u>installation/nn nn.def failed<br>
<br>
stop error<br>
<br>
Regards<br>
wasim<br>
<br>
<br>
<br>
<br></div></div>
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