Version1/vasprunKpts.ps1
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#$xml= New-Object Xml #To load files bigger than 0.5GB. #$xml.Load((Convert-Path ./vasprun.xml)) #$xml = [xml](get-content ./vasprun.xml) #$NKPT=$xml.modeling.calculation.eigenvalues.array.set.set.set.Length [float]$sum=0.00001;# To make Round $loc=Get-Location $filew = Join-Path -Path $loc -ChildPath "Kpts.txt" #Add-Content -Path ./Kpts.txt -Value "$sum" $swk = New-Object System.IO.StreamWriter $filew $Writers+=$swk; $swk.WriteLine("Reference") #Write-Host "Type 0 to Include all KPOINTS, otherwise #Enter Number of KPOINTS to EXCLUDE: " -ForegroundColor Red -NoNewline #[int]$ibzkpt=Read-Host #Reads NKPTS to exclude $old=$xml.modeling.kpoints.varray.v[0].trim().split()|Where-Object{$_} for ($a=$ibzkpt; $a -le ($NKPT-1); $a++){ $com=$xml.modeling.kpoints.varray.v[$a].trim().split()|Where-Object{$_} $cr1=[Math]::pow(($com[0]-$old[0]),2); $cr2=[Math]::pow(($com[1]-$old[1]),2); $cr3=[Math]::pow(($com[2]-$old[2]),2) $val=[Math]::Round([Math]::Sqrt($cr1+$cr2+$cr3),6) if($a -eq $ibzkpt){$ref=$val} #set reference to zero $old=$com; $sum+=$val; $value= "{0:n4}" -f $([Math]::Round($($sum-$ref),4)) #formatting decimal places #Add-Content -Path ./Kpts.txt -Value "$sum" $swk.WriteLine("$value") } $swk.Close() $content = Get-Content -Path ./Kpts.txt #Replacing fist line by a comment. $content[0]=" [k_i-k_0]" $content | Set-Content -Path ./Kpts.txt |