Hello Laurence, I meant U=2.4eV. It was a stupid mistake... Thanks for pointing that out. But it appears not to be the reason for the lapwdm error...
Regards, Wenhu On Mon, Jun 15, 2015 at 11:39 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Did you really mean to run with a U of 32eV? Or did you intend to use 2.4eV, > I.e. 0.176 in case.inorb? > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > On Jun 15, 2015 22:28, "Xu Wenhu" <xuw...@gmail.com> wrote: >> >> Dear Wien users, >> >> I attempted to run LDA+U calculation with a simplified structure of >> Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm >> step when both -so and -orb are turned on. In fact, there appeared to >> be no error if I run with only the -orb option (no spin-orbit >> coupling). >> >> I am aware of some similar issues in >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html >> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html >> But my case did not involve with -eece mentioned in the above links. >> >> Thank you very much in advance! More detailed information about my >> case is as follows. First I executed >> >> runsp_lapw -so -ec 0.0001 -cc 0.0001 -p >> >> and the self-consistency loop converged successfully. Then I executed >> >> runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p >> >> but it stopped at lapwdm. The 'uplapw.error' has only one line: >> >> Error in LAPW2DM >> >> I checked that nothing shown in other *.error files. >> The :log file shows : >> --------------------------------------------------------- >> > (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1 >> Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p >> Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p >> Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p >> Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p >> Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p >> Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p >> Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so >> Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d >> Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so >> Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d >> Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so >> --------------------------------------------------------- >> >> The output during the execution is >> --------------------------------------------------------- >> LAPW0 END >> ORB END >> ORB END >> LAPW1 END >> ..... >> LAPWSO END >> .... >> LAPW2 - FERMI; weighs written >> LAPW2 END >> .... >> SUMPARA END >> LAPW2 - FERMI; weighs written >> LAPW2 END >> .... >> SUMPARA END >> >> > stop error >> --------------------------------------------------------- >> >> Best regards, >> Wenhu Xu >> >> The case.indm(c) and case.inorb files are >> ===== case.indmc ================= >> -12. Emin cutoff energy >> 2 number of atoms for which density matrix is >> calculated >> 1 1 2 index of 1st atom, number of L's, L1 >> 2 1 2 dtto for 2nd atom, repeat NATOM times >> 0 0 r-index, (l,s)index >> ================================ >> >> ===== case.inorb ================= >> 1 2 0 nmod, natorb, ipr >> PRATT 1.0 BROYD/PRATT, mixing >> 1 1 2 iatom nlorb, lorb >> 2 1 2 iatom nlorb, lorb >> 1 nsic 0..AFM, 1..SIC, 2..HFM >> 2.40 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and >> J=0 >> 2.40 0.00 U J >> ================================ >> >> >> ===== structure file ================= >> singlelayer_AFMx >> P LATTICE,NONEQUIV.ATOMS 6 83 P4/m >> MODE OF CALC=RELA unit=bohr >> 10.395383 10.395383 48.803840 90.000000 90.000000 90.000000 >> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 >> MULT= 1 ISPLIT=-2 >> Ir1 NPT= 781 R0=.000005000 RMT= 2.05 Z: 77.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 >> MULT= 1 ISPLIT=-2 >> Ir2 NPT= 781 R0=.000005000 RMT= 2.05 Z: 77.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.42560000 >> MULT= 4 ISPLIT= 8 >> -3: X=0.00000000 Y=0.50000000 Z=0.57440000 >> -3: X=0.50000000 Y=0.00000000 Z=0.42560000 >> -3: X=0.50000000 Y=0.00000000 Z=0.57440000 >> Sr NPT= 781 R0=.000010000 RMT= 2.32 Z: 38.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.42020000 >> MULT= 2 ISPLIT=-2 >> -4: X=0.50000000 Y=0.50000000 Z=0.57980000 >> O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.42020000 >> MULT= 2 ISPLIT=-2 >> -5: X=0.00000000 Y=0.00000000 Z=0.57980000 >> O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -6: X=0.30040000 Y=0.80040000 Z=0.50000000 >> MULT= 4 ISPLIT= 8 >> -6: X=0.69960000 Y=0.19960000 Z=0.50000000 >> -6: X=0.19960000 Y=0.30040000 Z=0.50000000 >> -6: X=0.80040000 Y=0.69960000 Z=0.50000000 >> O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 8 NUMBER OF SYMMETRY OPERATIONS >> -1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0-1 0.00000000 >> 1 >> -1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0 1 0.00000000 >> 2 >> 0 1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 3 >> 0 1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 4 >> 0-1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 5 >> 0-1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 6 >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0-1 0.00000000 >> 7 >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 8 >> =============================== >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html