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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