vasprunProjectedBands.ps1
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#ISPIN=1 and LORBIT=10,11 work only $timer = [Diagnostics.Stopwatch]::StartNew() #Stopwatch $xml= New-Object Xml #To load files bigger than 0.5GB. $xml.Load((Convert-Path ./vasprun.xml)) #$xml = [xml](get-content ./vasprun.xml) #for simple files. Write-Host "$([Math]::Round($($timer.Elapsed.TotalSeconds),3)) seconds elapsed while loading vasprun.xml($([Math]::Round(((Get-Item ./vasprun.xml).length/1MB),3)) MB)" -ForegroundColor Cyan $timer.Stop(); $NKPT=$xml.modeling.calculation.eigenvalues.array.set.set.set.Length $NBANDS=$xml.modeling.calculation.eigenvalues.array.set.set.set[0].r.Length $NION=[int]$xml.modeling.atominfo.atoms.Trim() $TypeION=[int]$xml.modeling.atominfo.types.Trim() $eFermi=[Math]::Round($($xml.modeling.calculation.dos.i.'#text'.Trim()),4) $loc=Get-Location $sys=$xml.modeling.incar.i[0].'#text'.Trim() #Returns system name. $ISPIN=((Select-String 'ISPIN' ./vasprun.xml|Out-String).Split("<")[-2]).Split(" ")[-1].Trim() $Global:Writers=@(); #collect all streamwriters into a global array #+++++++++++++++++++Function to use in vasprunOrbitals.ps1+++++++++++++++++++ function Get-VaspBands($ibzkpt){ #Bands Calculations. . $PSScriptRoot/vasprunKpts.ps1 #calling script from same level . $PSScriptRoot/vasprunEigens.ps1 $fileB = Join-Path -Path $loc -ChildPath "Bands.txt" $writ = New-Object System.IO.StreamWriter $fileB; $Writers+=$writ For ($j=0; $j -le ($NKPT-$ibzkpt); $j++) { $kxyz=$xml.modeling.kpoints.varray.v[$j+$ibzkpt-1] if($j.Equals(0)){$kxyz="#$sys#k_x k_y k_z"} $x=(Get-Content ./Kpts.txt)[$j] $y=(Get-Content ./Eigenvals.txt)[$j] $writ.WriteLine("$kxyz $x $y") #space fixed. #Add-Content -Path ./Bands.txt -Value " $x $y" } $writ.Flush(); $writ.Close(); #wtiter for Bands.txt } #++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ $unFilled=0 for($ii=0;$ii -le $($NBANDS-1);$ii++){ $x=$xml.modeling.calculation.eigenvalues.array.set.set.set[0].r[$ii].Split(" ")|Where-Object{$_} if($x[1].Contains('0.0000')){$unFilled++; $filled=$NBANDS-$unFilled} } Write-Host "▲ " -ForegroundColor Cyan -NoNewline Write-Host " SYSTEM: $sys, NIONS: $NION, NBANDS: $NBANDS, Filled: $filled, NKPTS: $NKPT " -ForegroundColor Green -BackgroundColor DarkBlue if($NBANDS -gt 40){ #check for more bands Write-Host "$sys structure contains $NION ions and $NBANDS bands. Lowest Band will be included automatically. [To get all bands, Type $($filled-1), $unFilled] ⇚ OR ⇛ [Collect almost ↑↓ 30 bands around VBM] Seperate entries by a comma: e.g. $($filled-1), $unFilled NBANDS_FILLED, NBANDS_EMPTY: " -ForegroundColor Green -NoNewline [string[]] $interval=(Read-Host).Split(",") [int]$from=$($filled-$interval[0]); [int]$NBANDS=$($interval[1]-(-$filled));[int]$nTot=$($interval[1]-(-$interval[0])-(-1)); #update indices of bands. $bandInterval=@(,0+$($from)..$($NBANDS-1)); $filled=$($filled-(-1)) #prepend lowest band and add one more to filled. }Else{$from=0; $nTot=$NBANDS;$bandInterval=@(0..$($NBANDS-1));} #Bands selction of interval's loop ended. $filled=$filled-$from #Updating filled band with selected interval. $timer.Start() #starts timer again #===========Excluding Extra KPOINTS from IBZKPT, No effect on GGA Calculations======== $weights=$xml.modeling.kpoints.varray[1].v; $count=0 $match=$xml.modeling.kpoints.varray[1].v[-1] #Last point as match foreach($weight in $weights){if($weight.Contains($match)){$count+=1}} $ibzkpt=[int]($NKPT-$count) #==================================================================== Write-Host "$ibzkpt IBZKPT file's KPOINTS Excluded!" -ForegroundColor Yellow #=============Only DOS if in DOS Folder======================== if((Get-Location|Split-Path -Leaf).Contains('DOS') -or (Get-Location|Split-Path -Leaf).Contains('dos')){#Skipe Collection of Bands in DOS folder $ibzkpt=0;$NKPT=+1;$from=0;$NBANDS=0;$bandInterval=@();$nTot=0;$filled=0;} #Updated minimal working values #============================================================== #GetBands Get-VaspBands -ibzkpt $ibzkpt #++++++++++++++++++++++++++++++ #=========================Getting Min Max Energies========= $E_array=(Get-Content ./Eigenvals.txt|Where-Object{$_ -notmatch 'B'})|ForEach-Object{ $_.Split()|Where-Object{$_ -and $_.Trim()}} $E_core=($E_array|Measure-Object -Minimum).Minimum $E_top=($E_array|Measure-Object -Maximum).Maximum Remove-Item ./Kpts.txt; Remove-Item ./Eigenvals.txt; # Remove unnecessary files #===================================================== $fileP = Join-Path -Path $loc -ChildPath "Projection.txt" $filepD = Join-Path -Path $loc -ChildPath "pDOS.txt" $sw = New-Object System.IO.StreamWriter $fileP #writer for Projections. $dsw = New-Object System.IO.StreamWriter $filepD #writer for DOS $Writers+=$sw; $Writers+=$dsw; #Add to global writers Write-Host "Writing ALL-IONS Projections on ONE-FILE in sequence ..." -ForegroundColor Red $share=0; #for progress bar in vasprunOrbitals $ElemIndex=@(); $ElemIndex+=0; $ElemName=@(); For($n=0; $n -lt $TypeION; $n++){ #projection loop Write-Host " Calculating Contribution of ION # $($n+1) ... " -ForegroundColor Blue -BackgroundColor Yellow if($TypeION.Equals(1)){ #check ion type $name=$xml.modeling.atominfo.array[1].set.rc.c[1].Trim() [int]$ionTotal=$xml.modeling.atominfo.array[1].set.rc.c[0] }Else{ #more than 1 ions. $name=$xml.modeling.atominfo.array[1].set.rc[$n].c[1].Trim() [int]$ionTotal=$xml.modeling.atominfo.array[1].set.rc[$n].c[0] } if($n.Equals(0)){$ionstart=0} #Make sure first element starts form Zero #Execute projection Script.+++++++++++++++++++ $ElemIndex+=$($ElemIndex[-1]+$ionTotal); $ElemName+="`'$name`'" . $PSScriptRoot/vasprunOrbitalsPerION.ps1 #+++++++++++++++++++++++++++++++++++++++ [int]$ionstart=$($ionstart-(-$ionTotal)) ; #Update index/ for next element. Write-Host " Done ✔: $([Math]::Round($($timer.Elapsed.TotalMinutes),3)) minutes elapsed." -ForegroundColor Cyan } #Projection loop ends. $sw.Close(); #writer for projections. $dsw.Close(); #writer for DOS. $timer.Stop() #close stopwatch $tTotal= [Math]::Round($($timer.Elapsed.TotalMinutes),3); Write-Host "The process completed in $tTotal minutes." -ForegroundColor Cyan if($NBANDS.Equals(0)){Remove-Item ./Bands.txt -Force -ErrorAction Ignore; Remove-Item ./Projection.txt -Force -ErrorAction Ignore;} # Remove unnecessary files #Write Information of system only in Bands Folder if($NBANDS.Equals(0)){ Write-Host "In DOS folder, no bands are collected! E-fermi is written in header of tDOS.txt" -ForegroundColor Red }Else{ $infoFile= New-Item ./SysInfo.py -Force #Create file Write-Host "Writing System information on file [$($infoFile.BaseName)] ..." -ForegroundColor Yellow -NoNewline $ElemIndex=$ElemIndex -Join ', '; $ElemName=$ElemName -Join ', '; #Elements Names and Indices Intervals $infoString=@" SYSTEM, NKPTS, NBANDS, NFILLED, TypeION=[`'$sys`', $($NKPT-$ibzkpt), $nTot, $filled, $TypeION]; NION, nField_Projection, E_Fermi, ISPIN=[$NION, $nOrbitals, $eFermi, $ISPIN]; ElemIndex=[$ElemIndex]; ElemName=[$ElemName]; E_core=$E_core; E_top=$E_top; "@ #Do Not change structure between @" ....."@. It's Here-String $infoString|Set-Content $infoFile #Here-String written on file } #Writing of SysInfo Ends. Write-Host " Done ✔😎🤩" -ForegroundColor Cyan Write-Host "▼ " -ForegroundColor Cyan -NoNewline Write-Host " SYSTEM: $sys, NIONS: $NION, NBANDS: $nTot, Filled: $filled, NKPTS: $($NKPT-$ibzkpt) " -ForegroundColor Green -BackgroundColor DarkBlue Foreach($stwr in $Writers){$stwr.Close()} #Closes all Stream-Writers. # Crsytal System Information file. $volume=$xml.modeling.structure[2].crystal.i.'#text'.Trim() $basis=$xml.modeling.structure[2].crystal.varray.v[0..2]|ForEach-Object{$_.trim() -replace '/s+',','} $basis=$basis -join '],[' $LatticeString=@" basis=[[$($basis)]]; volume= $($volume); "@ $LatticeString|Add-Content $infoFile Write-Host "Files Generated: " -ForegroundColor Green -NoNewline $listFiles=Get-ChildItem -Name *.txt,$infoFile Write-Host $listFiles -Separator ' ' -ForegroundColor Yellow #Done |