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===generate_inputs_1.sh=== | ===generate_inputs_1.sh (NGsBlkXp and BndsRnXp convergence input files)=== | ||
#!/bin/bash | #!/bin/bash | ||
| Line 13: | Line 13: | ||
done | done | ||
done | done | ||
===generate_inputs_2.sh (Gbnd convergence input files)=== | |||
#!/bin/bash | |||
bands='10 20 30 40 50 60 70 80' | |||
for i in ${bands} | |||
do | |||
sed -e "s/1 | 40/1 | $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in' | |||
done | |||
== Links == | == Links == | ||
* [[Tutorials|Back to tutorials menu]] | * [[Tutorials|Back to tutorials menu]] | ||
* [[How to obtain the quasi-particle band structure of a bulk material: h-BN | Back to How to obtain the quasiparticle band structure of a bulk material: h-BN ]] | * [[How to obtain the quasi-particle band structure of a bulk material: h-BN | Back to How to obtain the quasiparticle band structure of a bulk material: h-BN ]] | ||
Revision as of 08:39, 20 April 2017
generate_inputs_1.sh (NGsBlkXp and BndsRnXp convergence input files)
#!/bin/bash
bands='10 20 30 40'
blocks='1 2 3 4 5'
for i in ${bands}
do
for j in ${blocks}
do
sed -e "s/1 | 10/1 | $i/g" gw_ppa.in > tmp$i
sed -e "s/NGsBlkXp= 1/ NGsBlkXp= $j/g" tmp$i > gw_ppa_$i'b_'$j'Ry.in'
rm tmp*
done
done
generate_inputs_2.sh (Gbnd convergence input files)
- !/bin/bash
bands='10 20 30 40 50 60 70 80' for i in ${bands}
do
sed -e "s/1 | 40/1 | $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in'
done