Dear Peter, Thanks a lot for your reply. I followed your suggestion and initialized spin-orbit calculation by committing to the new structure file generated in the initso_lapw step. (I attached case.struct, case.in1, and case.inso below) Then I executed
runsp_lapw -so -cc 0.0001 -ec 0.0001 -p -i 1 But this time lapw1 threw an error at the very first step: LAPW0 END SELECT - Error ... The 'uplapw1.error' file has the following information: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue Jun 16 15:37:23 EDT 2015 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -4.70963 E-top -200.00000 ... It happened at the first iteration, so the -in1new option seems to have no effect on this error. I also tried several RMT values as suggested in http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016428.html. I tried 0%, 4% and 10%, all these trials resulted in the same 'SELECT Error'... It is strange to me that without committing to the new structure file by initso_lapw, runsp_lapw could run without error. Could you give me any hints on what could possibly go wrong? Thanks! Best regards, Wenhu ======== case.struct ================ singlelayer_AFMx s-o calc. M|| 1.00 0.00 0.00 P 8 83 RELA 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= 8 Ir1 NPT= 781 R0=.000005000 RMT= 1.84000 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= 8 Ir2 NPT= 781 R0=.000005000 RMT= 1.84000 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= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.57440000 Sr NPT= 781 R0=.000010000 RMT= 2.09000 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=0.00000000 Z=0.42560000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.57440000 Sr NPT= 781 R0=.000010000 RMT= 2.09000 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 -5: X=0.50000000 Y=0.50000000 Z=0.42020000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.50000000 Z=0.57980000 O NPT= 781 R0=.000100000 RMT= 1.51000 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=0.00000000 Y=0.00000000 Z=0.42020000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.57980000 O NPT= 781 R0=.000100000 RMT= 1.51000 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 -7: X=0.30040000 Y=0.80040000 Z=0.50000000 MULT= 2 ISPLIT= 8 -7: X=0.69960000 Y=0.19960000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.51000 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 -8: X=0.19960000 Y=0.30040000 Z=0.50000000 MULT= 2 ISPLIT= 8 -8: X=0.80040000 Y=0.69960000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.51000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 A 1 so. oper. type orig. index 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 2 A 8 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 3 B 2 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 4 B 7 ================================= ======== case.in1 ================ WFFIL EF= 0.50000 (W 6.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 7 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -6.88 0.001 STOP 1 1 0.30 0.000 CONT 1 1 -3.45 0.001 STOP 1 3 0.30 0.000 CONT 1 3 -4.14 0.001 STOP 1 2 0.30 0.005 CONT 1 0.30 7 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -6.85 0.001 STOP 1 1 0.30 0.000 CONT 1 1 -3.41 0.001 STOP 1 3 0.30 0.000 CONT 1 3 -4.13 0.001 STOP 1 2 0.30 0.005 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -2.70 0.001 STOP 1 1 -1.35 0.002 CONT 1 1 0.30 0.000 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -2.70 0.001 STOP 1 1 -1.35 0.002 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -10.2 5.0 305 emin / de (emax=Ef+de) / nband ================================= ========case.inso ================= WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 1 0 0 h,k,l (direction of magnetization) 0 number of atoms with RLO 4 3 4 5 6 number of atoms without SO, atomnumbers ================================= On Tue, Jun 16, 2015 at 1:32 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Has spin-orbit been properly initialized (with the requested magnetization > direction ? > > I do not see the symmetry operations from initso in your > struct file (and you do not show your case.in so file). > > lapwdm with -so checks the symmetry (needs to do a symmetrization of the > dmats) > and will stop, if the symmetry is incorrect. > > > Am 16.06.2015 um 05:27 schrieb Xu Wenhu: >> >> 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 >> > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > > _______________________________________________ > 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