[Wien] optimization of an orthorhombic cell
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Oct 18 12:26:54 CEST 2017
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
On Wed, Oct 18, 2017 at 2:11 PM, Tomas Kana <kana at seznam.cz> wrote:
> 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
>
> No, not really. You have three (unit cell) degrees of freedom: E(a,b,c).
> Or similarly E(V, b/a, c/a) (with V=a*b*c). The different options in
> optimize_lapw give you a series of unit cells with either different values
> of V (and b/a and c/a constant), different values of b/a (and V and c/a
> constant) and different values of c/a (and V and b/a constant). These are
> three slices through the energy landscape. By finding the energy minimum
> along one slice, fix it, then go on with the next slice, etc. … you can
> gradually approach the absolute energy minimum. It might take several
> iterations through this scheme if your starting cell is far away from the
> minimum. Best is to start first with the degree of freedom that affects
> energy most (usually the volume).
>
>
>
> Stefaan
>
> Předmět: Re: [Wien] optimization of an orthorhombic cell
> Dear List,
> Could you please help me to get optimize lattice
> parameters from the procedure that I followed as
> mentioned below:
> The procedure is a four-step task what I am following:
> The original lattice parameters were: a, b, c=16.763005, 24.803600,
> 16.320431 vol 6785.64777697697 bohr^3.
> 1. VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
> getting below optimized data:
> ==========================================================
> Lowest point on X-axis is = -1.615800
> Minimum value of B/A is = 1.455755
> Minimum value of ENE is = -339059.104498 Ry
> ==========================================================
> Value of A is = 16.85428 bohr ; 8.91890 Ang
> Value of B is = 24.53569 bohr ; 12.98373 Ang
> Value of C is = 16.40929 bohr ; 8.68342 Ang
> ==========================================================
> Initial value of B/A is = 1.479663
> Conv. Unit Cell Vol = 6785.7557 bohr^3 ; **********Ang^
> 2. Volume optimization using option 1 in "x optimize" and then
> calculating new volume from eplot option.
> Query: Step two is giving optimized volume but I do not know how to
> calculate lattices parameters from a single volume
> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
> (orthorh lattice)"?
> The original cell volume and lattice parameters are mentioned at the
> beginning.
> and the new volume from step two is: 6815.3427 bohr^3
> The above same query is for the remaining process:
> 3. optimization of C/A
> 4. optimization of V.
> *5 At the final step I will do structural
> relaxation (min_.....).
> Could you please advice me how to proceed?
> Kind regards,
> Bhamu
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