<div dir="ltr"><div><div><div><div><div>Dear wien2k experts<br><br></div>I am doing constrained DFT calculation of NiO following discussion by laurence marks in the wien2k mailing list. The following steps I have done:<br>
<br></div>(1) I have created usual NiO.struct file using crystal editor which is 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><br></div>(2) Next I have generated supercell program and getting following errors:<br>
<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 <br> <br>
You may need to replace an atom by an impurity or distort the positions, ....<br>raja@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ ls<br>fort.21 :log NiO.struct NiO.struct_ii NiO_super.struct nn.def setrmt.bva setrmt.nnshells setrmt.outputnn setrmt.struct setrmt.struct_nn setrmt.struct_setrmt<br>
raja@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ vi NiO.struct<br>raja@viper5:~/BaRuO3_wien2k/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 /home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct<br>Image PC Routine Line 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_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 /home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct<br>
Image PC Routine Line 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_installation/nn nn.def failed<br><br> stop error<br><br><br><br><br></div>Regards<br></div>wasim<br><div><div><br><br> <br><br><br>
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