Thank you very much sir.Now its working fine.
with regards,
Narayanan Namboodiri P
Research scholar
Quoting Gavin Abo <[email protected]>:
On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the
.in1 file format of the second line should be:
7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )
However, your MgO.in1 has:
8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
The value for MAX L IN WF must be an integer (e.g., 10), but the
error is happening because you put a float (e.g. 8.0).
[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
Kind Regards,
Gavin
WIEN2k user
On 7/5/2022 10:21 AM, [email protected] wrote:
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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