Thank's for the info. Fixed. No, the error is only in 10.1
All your other observations are ok. Am 01.09.2010 17:17, schrieb Jian-Xin Zhu: > Dear Peter, > > In the updated version on the web, > > vorb(jat,l,i,j)=cmplx(rval,dval) > > should have been > > vorb(jat,l,i,j)=cmplx(rval,cval) > > Thanks, > > Jianxin > > > > On Sep 1, 2010, at 2:44 AM, Peter Blaha wrote: > >> Unfortunately in the last version (10.1) a severe bug in lapw1c >> has been introduced. >> It concerns all LDA+U or Hybrid-DFT (or EECE) calculations, where the >> density matrix (case.dmatup/dn and case.vorbup/dn) files have non-zero >> imaginary >> components and there is no inversion symmetry present (files case.in1c >> instead of case.in1). >> >> The fix is relatively easy: >> >> edit SRC_lapw1/inilpw.f and change the reading of vorb: >> >> ... >> DOUBLE PRECISION PI, E1, E2, RNN >> ... >> do i=-l,l >> do j=-l,l >> read(7,*)vorb(jat,l,i,j) ! this line is bad ! >> END DO >> enddo >> >> to >> ... >> DOUBLE PRECISION PI, E1, E2, RNN, rval,cval >> ... >> do i=-l,l >> do j=-l,l >> read(7,*) rval,cval >> vorb(jat,l,i,j)=cmplx(rval,cval) >> END DO >> enddo >> >> The version on the web has also been updated. >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > ############################### > Jian-Xin Zhu, Ph.D > Theorertical Division, MS B262 > Los Alamos National Laboratory > Los Alamos, NM 87545 > Phone: (505) 667 2363 > Fax: (505) 665 4063 > Emai: jxzhu at lanl.gov > Email (backup): physjxzhu at gmail.com > URL: http://theory.lanl.gov > ############################### > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria