[Wien] Error while performing elastic constant calcution

413119008 at nitt.edu 413119008 at nitt.edu
Tue Jan 10 05:53:34 CET 2023


Dear all,

I was trying to perform elastic constant study using IR_elast package  
in WIEN2k and got this error. Kindly help me with this.

next is symmery
>   symmetry	(09:55:53)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.002u 0.000s 0:00.00 0.0%	0+0k 0+40io 0pf+0w
  ---------- ERROR ------------------
  ERROR: (multiplicity of atom           1 )*(number of pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:           1  ISYM:           4  NSYM          12
  ERROR: Check your struct file with    x sgroup
  ---------- ERROR ------------------
  ---------- ERROR ------------------
  ERROR: (multiplicity of atom           2 )*(number of pointgroup-operations)
  ERROR: is NOT = (number of spacegroup-operations)
  ERROR: MULT:           1  ISYM:           4  NSYM          12
  ERROR: Check your struct file with    x sgroup
  ---------- ERROR ------------------
STOP: YOU MUST FIX your struct file
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( C2.struct_sgroup )
AND/OR APPLY  x patchsymm; cp C2.struct_patchsymm C2.struct
running dstart in single mode
**  dstart crashed!
cat: No match.
0.026u 0.005s 0:00.02 100.0%	0+0k 0+56io 0pf+0w
error: command   /home/cmtl/WIEN2k_21.1./dstartpara -c dstart.def   failed
At line 192 of file clmaddsub.f (unit = 14, file = 'new_super.clmsum')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14ea7ecc6ad0 in ???
#1  0x14ea7ecc7649 in ???
#2  0x14ea7ecc827f in ???
#3  0x14ea7ef1b4ab in ???
#4  0x14ea7ef1ba82 in ???
#5  0x14ea7ef1822b in ???
#6  0x14ea7ef1d194 in ???
#7  0x14ea7ef1e135 in ???
#8  0x559a4eb91ca5 in ???
#9  0x559a4eb911de in ???
#10  0x14ea7eaa4d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#11  0x14ea7eaa4e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#12  0x559a4eb91204 in ???
#13  0xffffffffffffffff in ???
0.097u 0.027s 0:00.13 84.6%	0+0k 8+8io 0pf+0w
error: command   /home/cmtl/WIEN2k_21.1./clmaddsub clmaddsub.def   failed
clmextrapol_lapw has generated a new C2.clmsum

>   stop error
-----------------------------------------------------

ERROR status in Styp4__0.0

with regards
Narayanan



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