Thanks, I created a command_init_lapw.patch for this, which is available
at [1].
However, to more easily apply it, I used the following three terminal
commands:
username@computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic
username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget
There are two ways:
1-Repeat your example again and in section Enter Data for auto initialization
give L-max 8 otherwise 8.0
2- edit file "auto_init_lapw" and correct L-max as:
initIR_lapw -lmax 8
Otherwise
initIR_lapw .-lmax 8.0
With best,
Morteza
Your TiC.in1 file has the line:
7.0 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
However, it has to be:
7.0 8 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
The problem is you have a float (8.0) but it must be an integer (8).
On 9/7/2022 7:40 AM, AJAY SINGH
sir,
What is to be done to rectify this and where I have done wong
From: AJAY SINGH VERMA
Sent: Wednesday, September 7, 2022 6:35 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at
; wien zeus
Subject: Re: Error while running IRelast - calljob_lapw
Dear Sir,
On page 138 of the WIEN2k 21.1 usersguide [1], you should see in the
case.in1 format that MAX L IN WF is an integer (10). However, the
TiC.in1 you sent incorrectly has a float for that value (8.0) when it
needs to be an integer (8).
[1]
Dear Sir,
TiC.in1 is attached...
From: AJAY SINGH VERMA
Sent: Wednesday, September 7, 2022 6:20 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at
; wien zeus
Subject: Re: Error while running IRelast - calljob_lapw
Dear All,
After applying patch as suggested by
The "Fortran runtime error: Bad integer for item 2 in list input" is
likely because in TiC.in1 file the program cannot find a integer that it
is looking for. For example, it might be needing to read an integer
(8), but maybe a float value (8.0) got accidentally put there instead.
If you need
Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting this
underlined error
##
Start for AUTO intialization Styp3_-2.0
##
2 Atoms found: with labels Ti1 C 1
generate atomic configuration
Your problem means in the IRelast package initIR_lapw is not run correctly.
Please ckeck:
1-Is it initIR_lapw as a executable program?
2- can you run initIR_lapw in the batch mode. initIR_lapw - b
Creat a struct file and run
initIR_lapw -b
3- Which dir/subdir have you got initIR_lapw
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