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QuantumESPRESSOWindowsInstaller

InstallingQuantumESPRESSOonWindows
Therearefourinstallerpackagevariantsavailable:eitherfor32bitor
64bit Windows, and either with or without MPI support. After
downloading the installer executable suitable for your machine,
executeit,andfollowtheinstructionsinthedialogs.Eachvariantwill
install into a different directory, so it is possible to have multiple
versionsinstalledatthesametime.Thepackageinstalledlastwilltake
precedence.
PleaseseebelowforinstructionsonhowtoperformserialandparallelrunswiththeseQE
binariesonWindows.TousetheMPIbasedparallelism,youalsoneedtoinstallMPICH2
fromArgonnelab.For32bitWindowsyouhavetodownloadandinstallmpich21.4.1p1
winia32.msioranycompatibleversion.Correspondingly,for64bitWindowsyouhaveto
downloadandinstallmpich21.4.1p1winx8664.msioranycompatibleversion.

InstallerPackageContents
Theinstallerpackagescontainthefollowingexecutables:
average.exe band_plot.exe bands_FS.exe bands.exe bgw2pw.exe cppp.exe cp.exe
d3.exe dist.exe dos.exe dynmat.exe epsilon.exe ev.exe fd_ef.exe fd_ifc.exe
fd.exe fqha.exe generate_rVV10_kernel_table.exe generate_vdW_kernel_table.exe
gipaw.exe gww_fit.exe gww.exe head.exe initial_state.exe iotk_print_kinds.exe
iotk.exe kpoints.exe kvecs_FS.exe lambda.exe ld1.exe manypw.exe matdyn.exe
neb.exe path_interpolation.exe phcg.exe ph.exe plan_avg.exe plotband.exe
plotproj.exe plotrho.exe pmw.exe pp.exe projwfc.exe pw2bgw.exe pw2gw.exe
pw2wannier90.exe pw4gww.exe pwcond.exe pw_export.exe pwi2xsf.exe pw.exe
q2qstar.exe q2r.exe q2trans_fd.exe q2trans.exe sumpdos.exe turbo_davidson.exe
turbo_lanczos.exe turbo_spectrum.exe wannier90.exe wannier_ham.exe
wannier_plot.exe wfck2r.exe wfdd.exe xspectra.exe

Theinstallerpackagescontainthefollowingpseudopotentialfiles:
Al.pz-vbc.UPF As.pz-bhs.UPF Au.pz-rrkjus_aewfc.UPF Ba-vdb-usp-pbe.UPF B.pberrkjus-gipaw-dc.UPF B.pbe-tm-gipaw.UPF Ch_PBE_TM_2pj.UPF C.pbe-mt_gipaw.UPF
C.pbe-n-kjpaw_psl.0.1.UPF C.pbe-rrkjus-gipaw-dc.UPF C.pbe-rrkjus.UPF
C_PBE_TM_2pj.UPF C.pbe-tm-gipaw.UPF C.pbe-van_ak.UPF C.pbe-van_bm.UPF C.pzrrkjus.UPF C.pz-vbc.UPF C.tpss-mt.UPF Cu.pbe-kjpaw.UPF Cu.pz-d-rrkjus.UPF
Cu.pz-n-van_ak.UPF Fe.jry.pbe.UPF Fe.pz-nd-rrkjus.UPF Ge.pbe-kjpaw.UPF
H.blyp-vbc.UPF H.coulomb-ae.UPF H.pbe-kjpaw.UPF H.pbe-rrkjus-gipaw-dc.UPF
H.pbe-rrkjus.UPF H.pbe-tm-gipaw.UPF H.pbe-van_ak.UPF H.pbe-vbc.UPF H.pzrrkjus.UPF H.pz-vbc.UPF H.tpss-mt.UPF HUSPBE.RRKJ3 H_US.van Li.pbe-tmgipaw.UPF Na.pz-n-vbc.UPF Ni_PBE_TM_2pj.UPF Ni.pz-nd-rrkjus.UPF Ni.rel-pbend-rrkjus.UPF N.pbe-kjpaw.UPF N.pbe-rrkjus-gipaw-dc.UPF N.pbe-tm-gipaw.UPF
O.blyp-mt.UPF O.pbe-kjpaw.UPF O.pbe-rrkjus-gipaw-dc.UPF O.pbe-rrkjus.UPF
O.pbe-tm-gipaw.UPF O_PBE_TM.UPF O_PBE_USPP.UPF O.pbe-van_ak.UPF O.pzkjpaw.UPF O.pz-rrkjus.UPF O.pz-van_ak.UPF O_US.van Pb.pz-d-van.UPF Pt.relpbe-n-rrkjus.UPF Pt.rel-pz-n-rrkjus.UPF Rh.pbe-rrkjus_lb.UPF Rhs.pberrkjus_lb.UPF Si.bhs Si.pbe-n-van.UPF Si.pbe-rrkj.UPF Si.pbe-tm-gipaw.UPF

Si_PBE_USPP.UPF Si.pz-vbc.UPF Si.rel-pbe-rrkj.UPF Si.vbc.UPF Ti.pbe-spvan_ak.UPF Ti.pz-sp-van_ak.UPF

For your convenience the % PATH% and % ESPRESSO_PSEUDO% environment


variables are set up by the installer to make the executables and pseudopotentials
accessible from anywhere by every user of the machine without knowing the explicit
location.DocumentationforQuantumESPRESSOingeneralandthebundledcomponents
inparticularare provided as PDF files. A combined reference of the input file syntax is
available as an HTML file with links and a table of contents. All of the documentation is
linkedfromthestartmenu(whereavailable).

RunningQuantumESPRESSOonWindows
General

Comments
The Quantum ESPRESSO tools are text mode programs, so you have to click on the
CommandPromptentryintheWindowsstartmenu,launchtheWindowsPowerShell,or
simplyexecutethecommand cmdfromStart>Run.ThePATHenvironmentvariableis
automatically set by the installer, so that the bundled executables can be user from
everywhereinthesystem.

SerialExecution
TorunaQuantumESPRESSOprogram,openaterminalwindowasoutlinedaboveand
change to the directory with your input script and then run the executable e.g. pw -in
test.in > test.out.

MessagePassing(MPI)ParallelExecution
Onlytheexecutablesinthempich2installerssupportparallelexecutionviaMPI.Forthat
youalsoneedtoinstallMPICH2fromArgonnelab.Theinstallerdoesnotcontainitand
doesnotcheckforit.
ImportantPostInstallationSetupSteps
AftertheinstallationoftheMPICHsoftware,itneedstobeintegratedintothesystem.For
thisyouneedtostartaCommandPromptinAdministratorMode(rightclickontheicon
andselectit).ChangeintotheMPICH2installationdirectory,thenintothesubdirectorybin
andexecutesmpd.exe -install.
Runningparallelcalculations
MPI parallel executables have to be launched with mpiexec -localonly # pw ... or
mpiexec -np # pw ...with"#"beingthennumberofparallelprocessestostart.Forthe
latter you will be asked for your userid and password if you run for the first time after a
reboot.Pleasenotethatwhenusingnpinsteadoflocalonly,environmentvariablesarenot
exportedtotheexecutables,andyouhavetouse,e.g.mpiexec -env ESPRESSO_PSEUDO ./
-np 2 pw -in myinput.in to reset the default pseudopotential location from the
installationtree to the current directory. Please also note that entering input files via I/O
redirection(using < myinput.in)doesnotworkinthiscase.Pleaseusethe -inflagas
indicatedabove.
Formoredetails,pleaserefertotheMPICH2Documentation.
AxelKohlmeyer

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