Commit 8f072dc3 authored by Gregor Michalicek's avatar Gregor Michalicek

Write out volumes to out.xml

parent c73023f5
......@@ -58,6 +58,27 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
attributes(:1),reshape((/9,8/),(/1,2/)))
WRITE(attributes(1),'(f0.8)') cell%vol
WRITE(attributes(2),'(f0.8)') cell%volint
IF(input%film) THEN
WRITE(attributes(3),'(f0.8)') cell%omtil
WRITE(attributes(4),'(f0.8)') cell%area
WRITE(attributes(5),'(f0.8)') cell%z1
CALL openXMLElementFormPoly('volumes',(/'unitCell ', 'interstitial', 'omegaTilda ', 'surfaceArea ', 'z1 '/),&
attributes(:5),reshape((/8,12,10,11,2,10,10,10,10,10/),(/5,2/)))
ELSE
CALL openXMLElementFormPoly('volumes',(/'unitCell ', 'interstitial'/),&
attributes(:2),reshape((/8,12,10,10/),(/2,2/)))
END IF
DO i = 1, atoms%ntype
WRITE(attributes(1),'(i0)') i
WRITE(attributes(2),'(f0.8)') atoms%rmt(i)
WRITE(attributes(3),'(f0.8)') atoms%volmts(i)
CALL writeXMLElementFormPoly('mtVolume',(/'atomType','mtRadius','mtVolume'/),&
attributes(:3),reshape((/8,8,8,5,10,10/),(/3,2/)))
END DO
CALL closeXMLElement('volumes')
sumWeight = SUM(kpts%wtkpt(:kpts%nkpt))
WRITE(attributes(1),'(f0.8)') kpts%posScale
WRITE(attributes(2),'(f0.8)') sumWeight
......
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