[Wien] optimization of an orthorhombic cell

[Tomas Kana]

Dear Bhamu,
It seems to me from the error messages that 
you might not place the scripts volumeOrtho and 
cellShapeOrtho into the case directory. I see nowhere 
the name of your case in the messages. Or is the name 
of your directory OrthoOpt? Than you should have inside the 
files OrthoOpt.struct and so on ...
Could you please send me your pre-initialized case directory
in a .tar archive (.tar.gz)? I try it. 
Yes, you are right, you do not have to modify the file 
compute.job, in default the scripts together use 3 x 5 = 15 processors.  
Tomas 

Thank you very much Prof. Tomas for letting me the nice tool.
I tried the OrthOpt script as usual as suggested "source volumeOrtho"  in a pre-initialized case directory on a i3 Laptop with Wien2k_17.1.  

It showed me several errors on screen (just copying few error messages while the optimization process is still running):

------------------------------
 beforeCompass N says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
position NE is A = 33.0   B = 0.5 
energy NE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass NE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
position E is A = 33.0   B = 0.0 
energy E is 

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass E says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
position SE is A = 33.0   B = -0.5 
energy SE is  

parent directory: 
/home/bhamu/wien_work/palmexOrthOptA1.00
beforeCompass SE says it will be computed soon
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
position S is A = 32.5   B = -0.5 
energy S is 

beforeCompass S says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory

    stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt 
position SW is A = 32.0   B = -0.5 
energy SW is 

beforeCompass SW says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
position W is A = 32.0   B = 0.0 
energy W is  

beforeCompass W says it has been  already computed
rm: cannot remove '/home/bhamu/wien_work/palmexOrthOptA1.00/arielOrthOpt*': No such file or directory
in /home/bhamu/wien_work/palmexOrthOptA-1.00/arielOrthOptSE/OrthOpt
position NW is A = 32.0   B = 0.5 
energy in SE :  

    stop error

    stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptE/OrthOpt
energy in E :  

    stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptSE/OrthOpt
energy in SE :  

    stop error
cleaning /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt 
in /home/bhamu/wien_work/palmexOrthOptA0.00/arielOrthOptNE/OrthOpt
energy in NE :  

----------------------------------------------
In addition to above, it is mentioned in "compute.job"  that the script will use 15 core by default. with below statements:

 # If you want some more parallelization then mind that the number of 
 # processors increases as 15, 30, 45, 60 and so on 
#cat   .machines   +
#1:${HOSTNAME}:1
#+ # The + sign must be at the very beginning of the line


So does it mean that we do not need to modify anything if we want to use only 15 cores in main cluster job file provided that the core must be greater then 15 in cluster job file? 

Suppose in my cluster job file I specify 16 cores and then the "source volumeOrtho" should use 15 cores. Is it?

What about if we use 30 cores? how to change above lines in "compute.job" to use 30 cores?  

Kind regards
Bhamu

Dear Bhamu,
There is an alternative way. You may use the
OrthoOpt package available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
It proceeds in a similar way Stefaan has suggested in previous
mail copied below. It first fixes the volume and finds
a minimum energy depending on two variables: c/a and b/a.
Then, it moves to the next volume and so on until it reaches
minimum volume.
HTH
Tomas