There is more than one way to apply it. However, the easiest way I have
found to apply it is as follows:
1. I go to:
https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch
2. I click on the Raw button
3. I get the raw url, which is:
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch
I either use wget (or curl) latter to download the patch to my computer.
4. To apply the patch, I enter the commands shown below in a bash terminal:
username@computername:~/Desktop$ cd $WIENROOT/SRC_IRelast
username@computername:~/WIEN2k/SRC_IRelast$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/calLa_Pre_elast.patch
...
username@computername:~/WIEN2k/SRC_IRelast$ patch -b calLa_Pre_elast.f
calLa_Pre_elast.patch
patching file calLa_Pre_elast.f
username@computername:~/WIEN2k/SRC_IRelast$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
Selection: R
...
Selection: S
...
Which program to recompile? IRelast
...
Compile time errors (if any) were:
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
Press RETURN to continue
Selection: Q
Kind Regards,
Gavin
WIEN2k user
On 7/5/2022 4:32 AM, 413119...@nitt.edu wrote:
Sir
how to apply this patch to the file.
Quoting Gavin Abo <gabo13...@gmail.com>:
That may be due to a gfortran compiler incompatibility with the
code. There is an experimental patch named "calLa_Pre_elast.patch"
that you could give a try. It is at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Kind Regards,
Gavin
WIEN2k user
On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:
Respected sir,
I am using WIEN@K.21.1 in my work station with
ubuntu OS.I was trying to do the Elastic constant calculation using
IRelast,but i was getting folllowing error.
I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below
Read data from line 8 ....
At line 83 of file calLa_Pre_elast.f (unit = 10, file =
'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
^
Error termination. Backtrace:
#0 0x154aa00e932a
#1 0x154aa00e9ed5
#2 0x154aa00ea69d
#3 0x154aa0253cb1
#4 0x154aa0262101
#5 0x154aa026372c
#6 0x154aa02642d2
#7 0x55d47934d7ef
#8 0x55d47934cd7e
#9 0x154a9f960c86
#10 0x55d47934cdb9
#11 0xffffffffffffffff
cp: cannot stat 'init.struct': No such file or directory
(C)by Morteza Jamal
(2014)
***** * * ******
* * * *
* * * ******
* * * *
***** * * ******
#######################################
# set_elast_lapw
#######################################
# C_set_elast_lapw prepares #
# Directories and job files. #
# C(2017) by Morteza Jamal #
# it creates c11+2c12, #
# c11-c12, and c44 directories #
# and CUBIC.job file #
# in them #
# which must be executed #
# and can be analyzed by #
# C_ana_elast_lapw #
#######################################
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'
So i kindly request to help me to correct this error.
with regards
Narayanan Namboodiri P
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