Hi Peter, The updated symmetso solved my problem with the SELECT error, and also the lapwdm can run after the spin-orbit coupling calculation. Thank you very much!
Regards, Wenhu On Wed, Jun 17, 2015 at 1:09 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Did you follow the recent mailing list post about an update of symmetso ? > > When symmetso breaks symmetry and splits atoms, there was a bug in the > automatic adaption of the clmsum files. > > Please search the mailinglist and apply this patch to symmetso, restore your > non-so calculation and > rerun initso again with the updated symmetso. > > > Am 16.06.2015 um 22:52 schrieb Xu Wenhu: >> >> 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 >> > > -- > ----------------------------------------- > 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