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| <pre>
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| #
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| # To run VASP this script calls $vasp_std
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| # (or posibly $vasp_gam and/or $vasp_ncl).
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| # These variables can be defined by sourcing vaspcmd
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| . vaspcmd 2> /dev/null
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|
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| #
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| # When vaspcmd is not available and $vasp_std,
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| # $vasp_gam, and/or $vasp_ncl are not set as environment
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| # variables, you can specify them here
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| [ -z "`echo $vasp_std`" ] && vasp_std="mpirun -np 8 /path-to-your-vasp/vasp_std"
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| [ -z "`echo $vasp_gam`" ] && vasp_gam="mpirun -np 8 /path-to-your-vasp/vasp_gam"
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| [ -z "`echo $vasp_ncl`" ] && vasp_ncl="mpirun -np 8 /path-to-your-vasp/vasp_ncl"
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|
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| #
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| # The real work starts here
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| #
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|
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| for i in 5.1 5.2 5.3 5.4 5.5 5.6 5.7 5.8 ; do
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|
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| cat >POSCAR <<!
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| system Si
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| $i
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| 0.5 0.5 0.0
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| 0.0 0.5 0.5
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| 0.5 0.0 0.5
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| 2
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| cart
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| 0.00 0.00 0.00
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| 0.25 0.25 0.25
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| !
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|
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| # start with a PBE calculation with a lot of k-points (needed for EXX)
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| rm WAVECAR WAVEDER
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| cp KPOINTS.12 KPOINTS
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| cp INCAR.DFT INCAR
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| $vasp_std
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|
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| cp OUTCAR OUTCAR.DFT.$i
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| e1=`awk '/free energy/ {print $5}' OUTCAR`
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|
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| # get the HF energy with PBE orbitals
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| cp INCAR.EXX INCAR
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| $vasp_std
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| e2=`awk '/free energy/ {print $5}' OUTCAR`
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|
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| cp OUTCAR OUTCAR.EXX.$i
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|
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| # now a PBE calculation with less k-points
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| rm WAVECAR WAVEDER
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| cp KPOINTS.6 KPOINTS
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| cp INCAR.DFT INCAR
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| $vasp_std
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|
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| # obtain virtual orbitals
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| cp INCAR.DIAG INCAR
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| $vasp_std
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|
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| cp OUTCAR OUTCAR.DIAG.$i
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| cp WAVECAR WAVECAR.$i
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| cp WAVEDER WAVEDER.$i
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|
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| ## for metals
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| # cp INCAR.HFC INCAR
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| # $vasp_std
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| #
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| # cp OUTCAR OUTCAR.HFC.$i
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| # e3=`awk '/HF-correction/ {print $4}' OUTCAR`
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|
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| # RPA correlation
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| cp INCAR.ACFDT INCAR
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| $vasp_std
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|
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| cp OUTCAR OUTCAR.ACFDT.$i
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| e4=`awk '/converged value/ {print $3}' OUTCAR`
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|
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| # echo $i $e1 $e2 $e3 $e4 >> summary
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| echo $i $e1 $e2 $e4 >> summary
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|
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| done
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| </pre>
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| == Download == | | == Download == |
| [http://www.vasp.at/vasp-workshop/examples/Si_ACFDT_vol.tgz Si_ACFDT_vol.tgz] | | [http://www.vasp.at/vasp-workshop/examples/Si_ACFDT_vol.tgz Si_ACFDT_vol.tgz] |
