Hello,In the script-elastic subdirectory type
chmod +x *
and press enter key.
With best Morteza
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On Sat, Sep 30, 2023 at 0:20, Baghdad Sehoul
wrote: Hello
I am in the process of calculating the elastic properties, but I encounter this
problem and there is
Dear E. Márquez,calLa_Pre reads data from case_initial.struct and
case.outputeos files and then by using value of pressure (reads from
".pressure" file) and Murnaghan equation (reads data from "case.outputeos")
creates "init.struct" file at constant c/a and b/a ratio ( calculates new
lattice
Dear Users,
For using IRelast package, please copy
initIR_lapw from SRC_IRelast/script-elastic/ to $WIENROOT (main directory of
Wien2k Package).
With best,
Morteza ___
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#Why ??
#After an installation of WIEN2k_21 this #script is already in $WIENROOT
Thanks
#PS: It would be nice if you could #answer/solve the problems with IRelast
#mentioned in the mailing list recently.
#Regards
Ok.
With best,
Morteza
#Am 29.06.2022 um 11:13 schrieb Morteza #Jamal via
Dear Wien2k Users,
The most fundamental procedure for finding elastic constants using
IRelast-package, is to use the theoretically optimized lattice Volume. This
means your system is at ZERO-Pressure.
With best,Morteza Jamal___
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This means, IRelast package can not find C_setupc1112 program in the main
directory which you have installed WIEN2k package and it is clear IRelast
package have not installed correctly and you must recompile it.
Please do the steps that "Gavin Abo" have obtained them.
With best,Morteza
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
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
Please check whether initIR_lapw is as an Executable program or not.
Usually color of EXE program is as green color when you get "ls" in terminal.
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1) i think your results are not correct.
2) usually, results of order of fit= 3 are acceptable.
3) error comes from minus value of c12 = -58. for order of fit= 4
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This error comes from this fact that minus value of c12 for your
calculations(i think for c12 less than -50) leads to Inverse matrix of
ELC-matrix is not calculate correctly.
With best,
Morteza
- Forwarded Message - From: "m_jama...@yahoo.com"
To: "wien@zeus.theochem.tuwien.ac.at"
Are you sure your original struct file ( C2.struct) is correct??
This error (ERROR status in Styp4__0.0 )is related to your original struct
file.
What happend if you use C2.struct_sgroup file otherwise C2.struct file??
Please send your original struct file for me.
With best,
Morteza
Are files in the \SRC_IRelast\script-elastic subdirectory as Executable files??
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SEARCH the MAILING-LIST at:
Send your compound along with data ( value of pressure, case.outputeos if there
is) for me.
m_jama...@yahoo.com
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with the requested files. I also
have included *.outputeos, which was used to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From:Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at
Cc: m_jama...@yahoo.com
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc
0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar
and zip files till check them (m_jama...@yahoo.com)
Please see:
http://wien2k.at/reg_user/unsupported/bad-point.mkv
to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From:Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at
Cc: m_jama...@yahoo.com
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From:Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at
Cc: m_jama...@yahoo.com
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
Dear Peter,Thank you very much for your guide and help.Sorry for my delay for
replying.With best,Morteza
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