Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 -200.0 ... 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 P8 83 RELA 10.395383 10.395383 48.803840 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Ir1NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ir2NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0.4256 MULT= 2 ISPLIT= 8 -4: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT= 8 -5: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0. Y=0. Z=0.4202 MULT= 2 ISPLIT= 8 -6: X=0. Y=0. Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.3004 Y=0.8004 Z=0.5000 MULT= 2 ISPLIT= 8 -7: X=0.6996 Y=0.1996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.1996 Y=0.3004 Z=0.5000 MULT= 2 ISPLIT= 8 -8: X=0.8004 Y=0.6996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 -200.0 ... 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 P8 83 RELA 10.395383 10.395383 48.803840 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Ir1NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ir2NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0.4256 MULT= 2 ISPLIT= 8 -4: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT= 8 -5: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0. Y=0. Z=0.4202 MULT= 2 ISPLIT= 8 -6: X=0. Y=0. Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.3004 Y=0.8004 Z=0.5000 MULT= 2 ISPLIT= 8 -7: X=0.6996 Y=0.1996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.1996 Y=0.3004 Z=0.5000 MULT= 2 ISPLIT= 8 -8: X=0.8004 Y=0.6996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 A 1 so. oper. type orig. index 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 A 8 -1 0 0 0. 0-1 0 0. 0 0 1 0. 3 B 2 1 0 0 0. 0 1 0 0. 0 0-1 0. 4 B 7 = case.in1 WFFIL EF= 0.5 (W 6.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.307 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -6.88 0.001 STOP 1 10.30 0.000 CONT 1 1 -3.45 0.001 STOP 1 30.30 0.000 CONT 1 3 -4.14 0.001 STOP 1 20.30 0.005 CONT
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U 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 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Hello Gavin, I checked the 'case.outputdmup' file, it is indeed the error you mentioned (a very small so-det value). Best regards, Wenhu On Tue, Jun 16, 2015 at 4:39 AM, Gavin Abo gs...@crimson.ua.edu wrote: Dear Prof. Blaha, Having just stop error (and Error in LAPW2DM) seems similar to before [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html ]. Perhaps, it would help in a future release to have an additional more distinct error message generated in the standard output by changing line 98 in SRC_lapwdm/sym.f of WIEN2k 14.2 from STOP to maybe something like STOP 'Error: check so-det value(s) in case.outputdmup' Kind Regards, Gavin On 6/15/2015 11:32 PM, Peter Blaha 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 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U 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 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 -200.0 ... 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 P8 83 RELA 10.395383 10.395383 48.803840 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Ir1NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ir2NPT= 781 R0=.05000 RMT= 1.84000 Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0.4256 MULT= 2 ISPLIT= 8 -4: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.09000 Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT= 8 -5: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0. Y=0. Z=0.4202 MULT= 2 ISPLIT= 8 -6: X=0. Y=0. Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.3004 Y=0.8004 Z=0.5000 MULT= 2 ISPLIT= 8 -7: X=0.6996 Y=0.1996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.1996 Y=0.3004 Z=0.5000 MULT= 2 ISPLIT= 8 -8: X=0.8004 Y=0.6996 Z=0.5000 O NPT= 781 R0=.00010 RMT= 1.51000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 A 1 so. oper. type orig. index 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 A 8 -1 0 0 0. 0-1 0 0. 0 0 1 0. 3 B 2 1 0 0 0. 0 1 0 0. 0 0-1 0. 4 B
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Dear Prof. Blaha, Having just stop error (and Error in LAPW2DM) seems similar to before [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html ]. Perhaps, it would help in a future release to have an additional more distinct error message generated in the standard output by changing line 98 in SRC_lapwdm/sym.f of WIEN2k 14.2 from STOP to maybe something like STOP 'Error: check so-det value(s) in case.outputdmup' Kind Regards, Gavin On 6/15/2015 11:32 PM, Peter Blaha 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 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U 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 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U 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 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT=-2 -4: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.68Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0. Y=0. Z=0.4202 MULT= 2
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
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 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U 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 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT=-2 -4: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.68Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000
