Dear Prof This tine I have generated only the structure wieh w2web and run in the command line . I am adding the error details:
raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 0 Use old or new scheme (o/N) N specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.0000000000000 iix,iiy,iiz 3 3 2 32.3863290000000 32.3863290000000 53.1009480000000 NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency ATOM 1 Ba1 ATOM 5 O 5 RMT( 1)=2.50000 AND RMT( 5)=0.00000 SUMS TO 2.50000 LT. NN-DIST= 5.40637 ATOM 2 Ba2 ATOM 6 O 6 RMT( 2)=2.50000 AND RMT( 6)=0.00000 SUMS TO 2.50000 LT. NN-DIST= 5.40647 ATOM 3 Ru3 ATOM 6 O 6 RMT( 3)=1.98000 AND RMT( 6)=0.00000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 ATOM 4 Ru4 ATOM 5 O 5 RMT( 4)=1.98000 AND RMT( 5)=0.00000 SUMS TO 1.98000 LT. NN-DIST= 3.70443 ATOM 5 O 5 ATOM 5 O 5 RMT( 5)=0.00000 AND RMT( 5)=0.00000 SUMS TO 0.00000 LT. NN-DIST= 0.00108 ATOM 6 O 6 ATOM 3 Ru3 RMT( 6)=0.00000 AND RMT( 3)=1.98000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 NN ENDS 0.2u 0.0s 0:00.23 95.6% 0+0k 0+1064io 0pf+0w atom Z RMT-max RMT 1 56.0 2.50000 2.50000 2 56.0 2.50000 2.50000 3 44.0 1.98 1.98 4 44.0 1.98 1.98 5 8.0 0.00 0.00 6 8.0 1.70 0.00 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): a > nn (17:53:02) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 DSTMAX: 20.0000000000000 iix,iiy,iiz 3 3 2 32.3863290000000 32.3863290000000 53.1009480000000 NAMED ATOM: Ba1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ba2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru3 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Ru4 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 5 Z changed to IATNR+999 to determine equivalency NAMED ATOM: O 6 Z changed to IATNR+999 to determine equivalency ATOM 1 Ba1 ATOM 5 O 5 RMT( 1)=2.50000 AND RMT( 5)=0.00000 SUMS TO 2.50000 LT. NN-DIST= 5.40637 ATOM 2 Ba2 ATOM 6 O 6 RMT( 2)=2.50000 AND RMT( 6)=0.00000 SUMS TO 2.50000 LT. NN-DIST= 5.40647 ATOM 3 Ru3 ATOM 6 O 6 RMT( 3)=1.98000 AND RMT( 6)=0.00000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 ATOM 4 Ru4 ATOM 5 O 5 RMT( 4)=1.98000 AND RMT( 5)=0.00000 SUMS TO 1.98000 LT. NN-DIST= 3.70443 ATOM 5 O 5 ATOM 5 O 5 RMT( 5)=0.00000 AND RMT( 5)=0.00000 SUMS TO 0.00000 LT. NN-DIST= 0.00108 ATOM 6 O 6 ATOM 3 Ru3 RMT( 6)=0.00000 AND RMT( 3)=1.98000 SUMS TO 1.98000 LT. NN-DIST= 3.70019 NN ENDS 0.2u 0.0s 0:05.02 4.3% 0+0k 0+1040io 0pf+0w -----> check in final_cal_1.outputnn for overlapping spheres, coordination and nearest neighbor distances emacs: Command not found. -----> continue with sgroup or edit the final_cal_1.struct file (c/e) c > sgroup (17:53:11) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w Names of point group: -6m2 -6m2 D3h Names of point group: 3m1 3m1 C3v Names of point group: -3m1 -3 2/m 1 D3d Names of point group: 1 1 C1 Names of point group: m m Cs Names of point group: m m Cs Number and name of space group: 194 (P 63/m m c) -----> check in final_cal_1.outputsgroup for proper symmetry, compare with your struct file and later with final_cal_1.outputs emacs: Command not found. sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. -----> continue with symmetry (old case.struct) or use/edit final_cal_1.struct_sgroup ? (c/e) c > symmetry (17:53:33) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+104io 0pf+0w ---------- ERROR ------------------ ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 24 ISYM: 6 NSYM 24 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ -----> check in final_cal_1.outputs the symmetry operations, the point symmetries and compare with results from sgroup emacs: Command not found. -----> continue with lstart or edit the final_cal_1.struct_st file (c/e/x) c STOP: YOU MUST FIX your struct file On Fri, Jun 14, 2013 at 11:57 AM, wasim raja Mondal <wasimr.mon...@gmail.com > wrote: > Dear Prof. Peter Blaha and Laurence Marks > > 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: > > 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 > > >
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