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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