i have attached the file with the mail.Please find the attachment
with regards
Narayanan
Quoting Gavin Abo <[email protected]>:
There appears to a problem with the contents of your MgO.in1 file.
You would need to share your MgO.in1 file, if you need further
assistance with that.
Kind Regards,
Gavin
WIEN2k user
On 7/5/2022 9:01 AM, [email protected] wrote:
Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the
error below
STOP KGEN ENDS
next is dstart
dstart -p (20:17:43) running dstart in single mode
STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w
-----> new MgO.in0 generated
init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input
Error termination. Backtrace:
#0 0x14596cea132a
#1 0x14596cea1ed5
#2 0x14596cea269d
#3 0x14596d00eba4
#4 0x14596d011e9a
#5 0x14596d013379
#6 0x562e1cb22db5
#7 0x562e1cb26396
#8 0x562e1cafbd3e
#9 0x14596c2cac86
#10 0x562e1cafbd69
#11 0xffffffffffffffff
grep: lapw2*.error: No such file or directory
stop error
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WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.0000 CONT 1
0 -5.57 0.0001 STOP 1
1 0.30 0.0000 CONT 1
1 -3.12 0.0001 STOP 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.0000 CONT 1
0 -1.55 0.0010 CONT 1
1 0.30 0.0000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 1.5 18 emin / de (emax=Ef+de) / nband
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