<div dir="ltr"><div>Dear Prof<br><br></div>This tine I have generated only the structure wieh w2web and run in the command line . I am adding the error details:<br><br>raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ 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 3 3 2 32.3863290000000 <br>
32.3863290000000 53.1009480000000 <br> NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency<br>
NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency<br>
<br> ATOM 1 Ba1 ATOM 5 O 5 <br> RMT( 1)=2.50000 AND RMT( 5)=0.00000<br> SUMS TO 2.50000 LT. NN-DIST= 5.40637<br><br> ATOM 2 Ba2 ATOM 6 O 6 <br> RMT( 2)=2.50000 AND RMT( 6)=0.00000<br>
SUMS TO 2.50000 LT. NN-DIST= 5.40647<br><br> ATOM 3 Ru3 ATOM 6 O 6 <br> RMT( 3)=1.98000 AND RMT( 6)=0.00000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70019<br><br> ATOM 4 Ru4 ATOM 5 O 5 <br>
RMT( 4)=1.98000 AND RMT( 5)=0.00000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70443<br><br> ATOM 5 O 5 ATOM 5 O 5 <br> RMT( 5)=0.00000 AND RMT( 5)=0.00000<br> SUMS TO 0.00000 LT. NN-DIST= 0.00108<br>
<br> ATOM 6 O 6 ATOM 3 Ru3 <br> RMT( 6)=0.00000 AND RMT( 3)=1.98000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70019<br>NN ENDS<br>0.2u 0.0s 0:00.23 95.6% 0+0k 0+1064io 0pf+0w<br>atom Z RMT-max RMT <br>
1 56.0 2.50000 2.50000 <br> 2 56.0 2.50000 2.50000 <br> 3 44.0 1.98 1.98 <br> 4 44.0 1.98 1.98 <br> 5 8.0 0.00 0.00 <br> 6 8.0 1.70 0.00 <br>Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):<br>
a<br>> nn (17:53:02) 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 3 3 2 32.3863290000000 <br>
32.3863290000000 53.1009480000000 <br> NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency<br>
NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency<br> NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency<br>
<br> ATOM 1 Ba1 ATOM 5 O 5 <br> RMT( 1)=2.50000 AND RMT( 5)=0.00000<br> SUMS TO 2.50000 LT. NN-DIST= 5.40637<br><br> ATOM 2 Ba2 ATOM 6 O 6 <br> RMT( 2)=2.50000 AND RMT( 6)=0.00000<br>
SUMS TO 2.50000 LT. NN-DIST= 5.40647<br><br> ATOM 3 Ru3 ATOM 6 O 6 <br> RMT( 3)=1.98000 AND RMT( 6)=0.00000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70019<br><br> ATOM 4 Ru4 ATOM 5 O 5 <br>
RMT( 4)=1.98000 AND RMT( 5)=0.00000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70443<br><br> ATOM 5 O 5 ATOM 5 O 5 <br> RMT( 5)=0.00000 AND RMT( 5)=0.00000<br> SUMS TO 0.00000 LT. NN-DIST= 0.00108<br>
<br> ATOM 6 O 6 ATOM 3 Ru3 <br> RMT( 6)=0.00000 AND RMT( 3)=1.98000<br> SUMS TO 1.98000 LT. NN-DIST= 3.70019<br>NN ENDS<br>0.2u 0.0s 0:05.02 4.3% 0+0k 0+1040io 0pf+0w<br>-----> check in final_cal_1.outputnn for overlapping spheres, <br>
coordination and nearest neighbor distances<br>emacs: Command not found.<br>-----> continue with sgroup or edit the final_cal_1.struct file (c/e)<br>c<br>> sgroup (17:53:11) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w<br>
Names of point group: -6m2 -6m2 D3h<br> Names of point group: 3m1 3m1 C3v<br> Names of point group: -3m1 -3 2/m 1 D3d<br> Names of point group: 1 1 C1<br> Names of point group: m m Cs<br>
Names of point group: m m Cs<br>Number and name of space group: 194 (P 63/m m c)<br>-----> check in final_cal_1.outputsgroup for proper symmetry, compare<br> with your struct file and later with final_cal_1.outputs<br>
emacs: Command not found.<br> sgroup has also produced a new struct file based on your old one.<br> If you see warnings above, consider to use the newly generated <br> struct file, which you can view (edit) now.<br>
-----> continue with symmetry (old case.struct) or use/edit final_cal_1.struct_sgroup ? (c/e)<br>c<br>> symmetry (17:53:33) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+104io 0pf+0w<br> ---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)<br> ERROR: is NOT = (number of spacegroup-operations)<br> ERROR: MULT: 24 ISYM: 6 NSYM 24<br> ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br>-----> check in final_cal_1.outputs the symmetry operations, <br> the point symmetries and compare with results from sgroup<br>emacs: Command not found.<br>-----> continue with lstart or edit the final_cal_1.struct_st file (c/e/x)<br>
c<br>STOP: YOU MUST FIX your struct file <br><br><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jun 14, 2013 at 11:57 AM, wasim raja Mondal <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Prof. Peter Blaha and Laurence Marks<br><br></div>I am doing calculation with a structure having space group 194. Initially I have faced the problem that atom 1 and atom 3 overlap. I have gone through the mailing list and from the discussion by marks, I have solved the problem. Now in initialization I am getting the dstart error. From the dstart error discussion in the mailing list, I have checked that there is no error before dstart and symmetry of the structure also has been created. There are 24 symmetry in the *.struct file . I am facing following error:<br>
<br><pre>forrtl: severe (24): end-of-file during read, unit 81, file /home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp
Image PC Routine Line Source
dstart 00000000004BC19E Unknown Unknown Unknown
dstart 00000000004BAC36 Unknown Unknown Unknown
dstart 000000000046F082 Unknown Unknown Unknown
dstart 0000000000438D7C Unknown Unknown Unknown
dstart 000000000043829C Unknown Unknown Unknown
dstart 000000000044D854 Unknown Unknown Unknown
dstart 0000000000410468 init_ 103 init.f
dstart 000000000040F03B MAIN__ 9 dstart.f
dstart 000000000040378C Unknown Unknown Unknown
libc.so.6 00002B09D084F76D Unknown Unknown Unknown
dstart 0000000000403689 Unknown Unknown Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/raja/wien2k_installation/dstart dstart.def failed
</pre><br></div>
</blockquote></div><br></div>