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