Comments for Hex, Bugs and More Physics | Emre S. Tasci

Comment on Miedema et al.’s Enthalpy code — 25 years after.. by Fabio Miani

Fabio Miani — Mon, 20 Jun 2016 16:19:33 +0000

Interesting and .. forgotten remark!! Still in the 90s the Miedema applications were quite neglected by (most) of the metallurgical community.. I learned how to manage it indirectly from a textbook ( by N.A. Gocken, Statistical Thermodynamics of Alloys) and applied it ( with a lenghty probably unuseful algebraic description) to Fe-C and Fe-Cu.. Nowadays Miedema code is embedded in some (nearly) free commercial software for computational metallurgy.. such as Pandat (from computherm http://www.computherm.com) to compare Calphad based results.. And is usable online ( see for instance.. http://www.entall.imim.pl/calculator/ or the original Zhang Miedema Calculator.. https://zrftum.wordpress.com/category/miedema/ ) I have propose to my students it.. but they prefer to see already the phase diagrams produced!!

Comment on Two bash scripts for VASP by VENKAT

VENKAT — Mon, 29 Sep 2014 13:56:15 +0000

Dear Sir

I am VENKAT, a learner of VASP,

Actually we are submitting the jobs with a pbs script in queue policy as shown below

#! /bin/bash
#PBS -l nodes=1:ppn=12
#PBS -N WIR_S
#PBS -q short
#PBS -j oe
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE > pbsnodes
mkdir /tmp/WIR_S
mkdir /tmp/WIR_S/TEMP
cp * /tmp/WIR_S/TEMP
cd /tmp/WIR_S/TEMP
count=101
mpirun -np 12 -r ssh /soft/murugan/vasp.mkl.band.x > outfile
cp pbsnodes TEMP.pbsnodes
mv OUTCAR WIR_S.outcar
tar -cjvf WIR_S.tar.bz2 *
mv *.* $PBS_O_WORKDIR
cd ..
rm -rf /tmp/WIR_S/

now how can i change/use your script to test the KPOINTS convergence

please help in this case

looking forward for your reply

Thanks in Advance

Comment on Quantum Espresso meets bash : Automated running for various values by Mustafa Kurban

Mustafa Kurban — Fri, 13 Dec 2013 14:24:56 +0000

Thank you for the information !

Comment on Accessing Mercurial with limited SSH access using key and hg-ssh by solid

solid — Thu, 01 Aug 2013 14:03:16 +0000

How can I make a loop for for the position of atoms in the input program

Comment on Quotes of the day by aspire

aspire — Thu, 27 Jun 2013 07:55:55 +0000

This doesn’t really have to do with the topic right now, but I must ask if you know where I might find a quality captcha plugin that I could use on my blog?? I’m
employing the same blog platform as you and I’m having trouble getting one?

Comment on Quantum Espresso meets bash : Primer and tidying up by Paolo Giannozzi

Paolo Giannozzi — Mon, 19 Nov 2012 09:54:53 +0000

Comments in namelists can be introduced using “!”.
Comments in “cards” can be introduced by a “#” in the first column.

Paolo

Comment on Quantum Espresso meets bash : Primer and tidying up by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » Quantum Espresso meets bash : Automated running for various values

Tue, 13 Mar 2012 22:43:54 +0000

[…] Now that we can include comments in our input files and submit our jobs in a tidied up way, it’s time to automatize the “convergence search” process. For this, we’ll be using the same diamond example of the previous entry. […]

Comment on Accessing Mercurial with limited SSH access using key and hg-ssh by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » Instant Karma: Updating the clones automatically upon push in Mercurial

Mon, 29 Aug 2011 15:00:30 +0000

[…] Since we will be automating (and I’ll be using SSH for the communication between the nodes), it is essential that the nodes can communicate freely via the help of the ssh-keys (all the relevant information including the usage of “hg-ssh” can be found in a previous entry titled ‘Accessing Mercurial with limited SSH access using key and hg-ssh̵…). […]

Comment on 3D Scatter Plot of data read from a file by Mathcad

Mathcad — Thu, 03 Dec 2009 18:20:31 +0000

I personally never used neither Mathematica or Maple yet I did have a go with Mathcad 2001i on a few occasion and my overall experience was good in terms of plotting capabilities.

Altogether if I needed to plot anything I usually just whacked it into spreadsheet and that did it for me; obviously I am not a hardcore plotting guru. I always felt that Mathcad has a better set of capabilities than a normal excel yet this feeling might have just come from the fact that Mathcad has a generally broad grasp on Math rather Excel.

Anyway, this posting is a very interesting reading and it nicely encompasses the advantages as well as shortcomings of Mathematica as well as Mathcad…

Thank you for this article.

CroAxis

Comment on POSCAR2findsymm by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » POSCAR2Cif with symmetries discovered

Thu, 04 Jun 2009 08:18:13 +0000

[…] POSCAR2findsymm : another converter that takes a POSCAR file, and prepares an input file such that Harold Stokes’ findsym code from the ISOTROPY package would proceed it and deduce the symmetry information. If findsym executable is not accessible in your system (or if you run the script with the “t” flag set to on), it would just print the input to the screen and you could use it to fill the input form of the code’s web implementation, instead […]

Comment on POSCAR2Cif by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » POSCAR2Cif with symmetries discovered

Thu, 04 Jun 2009 08:17:09 +0000

[…] POSCAR2Cif : that converts a given POSCAR file to CIF, so to speak, ruthlessly, i.e. just as is, without checking for symmetries or anything. […]

Comment on Sub-groups of space groups by Emre Tasci

Emre Tasci — Fri, 13 Feb 2009 09:09:07 +0000

You can, actually, specify input file as by default, ISOTROPY reads and processes the iso.ini file (given that it exists).

Comment on Quotes of the day by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » Sub-groups of space groups

Thu, 03 Jul 2008 13:47:24 +0000

[…] reference on Bravais Lattices and info on how/why they are called after Bravais but not Frankenheim.. Filed in Coding, Physics, Tools, […]

Comment on A Crash Course on Information Gain & some other DataMining terms and How To Get There by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » Octave Functions for Information Gain (Mutual Information)

Mon, 07 Apr 2008 15:22:24 +0000

[…] theoretical background and mathematica version of the functions refer to : A Crash Course on Information Gain & some other DataMining terms and How To Get There (my 21/11/2007dated […]

Comment on Boasting? I guess so… 8) by admin

admin — Thu, 06 Mar 2008 09:14:17 +0000

even more fun than it looks! 8)

Comment on Boasting? I guess so… 8) by Marcel

Marcel — Thu, 06 Mar 2008 09:07:53 +0000

Looks like fun!

Comment on Quotes of the day by Bo Sundman

Bo Sundman — Tue, 15 Jan 2008 11:55:49 +0000

I understand the comment is ironic. The fact which physicists and chemists have so big difficulty to understand is that materials properties are not controlled by bonding between atoms or molecules, which I agree can be calculated very well by quantum mechanics, but by defacts which can be small like vacancies but also big like grain boundaries or
phase interfaces or even voids. To hindle such large defects one need more than 1E6 atoms and with 10 elements I understand it takes a year or so to calculate the eauilibriul state by quantum mechanics. So I think we will still have to learn phase diagrams
and study microstructures to develop materials
for another 10-20 years

Bosse

Comment on Boasting? I guess so… 8) by Hex, Bugs and More Physics | Emre S. Tasci » Blog Archive » Less is More MySQL

Wed, 09 Jan 2008 09:26:50 +0000

[…] can refer to my previous entry for slicing up the "val" column. I had already done this while constructing the […]

Comment on Boasting? I guess so… 8) by admin

admin — Wed, 26 Dec 2007 15:40:43 +0000

#1-3
UPDATE dbl032 SET val1 = IF(LOCATE(“,”,val),TRIM(LEFT(val, LOCATE(“,”,val)-1)),val), val3 = TRIM(RIGHT(val,LENGTH(val)-LOCATE(“,”,val)));
#2-3
#UPDATE dbl032 SET val2 = IF(LOCATE(“,”,val3), TRIM(LEFT(val3,LOCATE(“,”,val3)-1)),val3), val3 = TRIM(RIGHT(val3,LENGTH(val3)-LOCATE(“,”,val3)));
#Clear All
#UPDATE dbl032 SET val1 = NULL, val3=NULL, val2=NULL

Comment on 3D Scatter Plot of data read from a file by admin

admin — Mon, 03 Dec 2007 08:15:07 +0000

Of course, a much more cheaper and surely effective way to plot can be obtained using the marvellous GNUPlot, in which you can simply write

splot “dataFile1.txt”,”dataFile2.txt”

and that’s all!

For further details and examples, please refer to:
http://gnuplot.sourceforge.net/demo/scatter.html