Re: Comparison of results from exciting and wien2k-- corrected figure attached

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Holzwarth, Natalie

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Nov 28, 2012, 8:24:46 AM11/28/12

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My apologies. The correct figure comparing exciting and wien2k is attached to this email.
N. A. W. Holzwarth email: nat...@wfu.edu

Department of Physics web: http://www.wfu.edu/~natalie

Wake Forest University phone: 1-336-758-5510

Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab

On Tue, Nov 27, 2012 at 7:50 PM, Natalie Holzwarth <nat...@wfu.edu> wrote:

Dear exciting groups,
Thanks very much for sharing your code. So far I have found it to be easy to use compared to wien2k. Unfortunately so far, the results using exciting are quite different from what I believe are well-converged results for the same material using wien2k. I am not sure whether you could perhaps spot some silly errors in my use of your code. The test case is a fake fluorite stucture with the composition of SiO2. the input.xml file and a bashscript used to generate the attached plot are given below. I used the species files supplied on line and mostly default parameters. (The rmt parameter did not seem to have an effect.) The attached plot shows the binding energy (Ry) versus lattice constant (in bohr) for exciting and for wien2k. Thanks in advance for any suggestions. SIncerely, Natalie Holzwarth

input.xml:<input>
<title>SiO2 fakefluorite </title>
<structure speciespath="/home/natalie/EL6/publiccode/exciting/excitingNov2012/species/">

<crystal scale="8.0">
<basevect>0.0 0.5 0.5</basevect>
<basevect>0.5 0.0 0.5</basevect>
<basevect>0.5 0.5 0.0</basevect>

</crystal>
<species speciesfile="Si.xml">
rmt="1.5"
<atom coord="0.00 0.00 0.00" />

</species>
<species speciesfile="O.xml">
rmt="1.5"
<atom coord="0.25 0.25 0.25" />

<atom coord="-0.25 -0.25 -0.25" />
</species>
</structure>
<groundstate ngridk="8 8 8"
swidth="0.0005"

rgkmax="8.0"
xctype="LSDAPerdew-Wang">
</groundstate>
</input>

#!/bin/bash

excitingser
cp INFO.OUT INFO.OUT.8.0
echo -n 8.0 > lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.1"/' input.xml.save >input.xml
excitingser
cp INFO.OUT INFO.OUT.8.1
echo -n 8.1 >> lattice.dat

grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.2"/' input.xml.save >input.xml
excitingser
cp INFO.OUT INFO.OUT.8.2
echo -n 8.2 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.3"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.3
echo -n 8.3 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.4"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.4
echo -n 8.4 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.5"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.5
echo -n 8.5 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.6"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.6
echo -n 8.6 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.7"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.7
echo -n 8.7 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.8"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.8
echo -n 8.8 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="8.9"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.8.9
echo -n 8.9 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

sed 's/crystal scale="8.0"/crystal scale="9.0"/' input.xml.save >input.xml

excitingser
cp INFO.OUT INFO.OUT.9.0
echo -n 9.0 >> lattice.dat
grep 'total energy ' INFO.OUT |tail -1 >> lattice.dat

output -- lattice.dat

8.0 total energy : -438.717587265
8.1 total energy : -438.723398714
8.2 total energy : -438.727210530

8.3 total energy : -438.729088319
8.4 total energy : -438.729178866
8.5 total energy : -438.727603924
8.6 total energy : -438.724489210

8.7 total energy : -438.720023768
8.8 total energy : -438.714328367
8.9 total energy : -438.707209496
9.0 total energy : -438.699429264

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