Sorry, I gave a wrong advise. When usng LDA+U you have to use runsp_c (and cannot use run_lapw).
So you have to accept the tetragonal symmetry structure with 16 operation. Am 02.08.2012 23:01, schrieb Zhang Haijun: > > > On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at > <mailto:pblaha at theochem.tuwien.ac.at>> wrote: > > i) If your case is non-magnetic, you should do the whole calculation with > run_lapw and not with runsp(_c)_lapw > > But I cannot just do LDA+U with run_lapw. Is it true? > If it is true, how can I do LDA+U+SOC for cubic symmetry? This cubic > symmetry is very important. > > > ii) Even when using runsp_c_lapw, the program lapwdm checks the > "symmetry" of > a "magnetic SO" calculation, and it will stop, if you do not follow the > suggestions > of initso_lapw and break the symmetry properly by using the new struct > file. > Eventually, with runsp_c it may come out that the splitted atoms are still > identical (because the moment is constrained to be zero), but you have to > obey symmetry requirements. > > I don't understand why runsp_c_lapw is designed to use magnetic > symmetry. This does not make sense. > For my case, the real symmetry has 48 operations, but the new structure > only has 16 operations. The symmety is too low. > > Please try to help me to do LDA+U+SOC with cubic symmetry. Thanks! > > > I'd use run_lapw. > > > > ------------------------------__------------------ > Von: > Zhang Haijun <hjzhang0428 at gmail.com <mailto:hjzhang0428 at gmail.com>> > Datum: > 01.08.2012 10:15 > An: > wien at zeus.theochem.tuwien.ac.__at <mailto:wien at > zeus.theochem.tuwien.ac.at> > > > Dear Wien2k developers, > > But recently when I use wien2k to calculate LDA+U+SOC, I got some > problems. Please help to fix it. Thank you very much! > > The details are in the following: > > > - I am running wien version 12.1 on a workstation with > operating system centos 5, fortran compiler ifort 11.1 and math libraries > mkl. > > - The purpose of my calculations is to get LDA+U+SOC. > > - I am running this case: these commands (eg. : run_lapw -p -so from > command line, or w2web). > > The compound is rock-salt structure SmS. > The case.struct, case.in1, case.inorb, case.indm(c), case.inso and > other input files are attahced. > PBE is used, and rkmax=9. k-mesh=10x10x10 > > the commands: > 1) initso_lapw > (because this coupond is nomagnetic, I keep the old symmetry here) > 2) runsp_c_lapw -p -orb -so -NI -i 100 > > > - The program stops at this point, or produces suspicious output here > ... This is the content of the error file / the case.dayfile / > STDOUT. This is the bottom of the output file (like the part of > case.output1 you show below). > 1) error files: ** Error in Parallel LAPWDM > > 2) case.dayfile: > Calculating SmS in /home/hjzhang/pub/wien2k/DATA/__SmS > on centos1 with PID 6534 > using WIEN2k_12.1 (Release 22/7/2012) in /home/hjzhang/pub/wien2k/src > > > start (Wed Aug 1 00:35:22 PDT 2012) with lapw0 (100/99 to go) > > cycle 1 (Wed Aug 1 00:35:22 PDT 2012) (100/99 to go) > > > lapw0 -p (00:35:22) starting parallel lapw0 at Wed Aug 1 > 00:35:22 PDT 2012 > -------- .machine0 : processors > running lapw0 in single mode > 3.025u 0.519s 0:03.54 99.7% 0+0k 0+0io 0pf+0w > > lapw1 -up -p (00:35:26) starting parallel lapw1 at Wed Aug 1 > 00:35:26 PDT 2012 > -> starting parallel LAPW1 jobs at Wed Aug 1 00:35:26 PDT 2012 > running LAPW1 in parallel mode (using .machines) > 1 number_of_parallel_jobs > centos1(47) 2.932u 0.697s 0:03.63 99.7% 0+0k 0+0io 0pf+0w > Summary of lapw1para: > centos1 k=47 user=2.932 wallclock=3.63 > 2.980u 1.111s 0:05.37 76.1% 0+0k 0+0io 0pf+0w > copying vectorup to SmS.vectordn_1 > > lapwso -up -orb -p (00:35:32) running LAPWSO in parallel mode > centos1 4.009u 0.575s 0:04.58 99.7% 0+0k 0+0io 0pf+0w > Summary of lapwsopara: > centos1 user=4.009 wallclock=4.58 > 4.028u 0.860s 0:04.83 101.0% 0+0k 0+0io 0pf+0w > > lapw2 -c -up -so -p (00:35:36) running LAPW2 in parallel mode > centos1 1.752u 0.285s 0:02.19 92.6% 0+0k 0+0io 0pf+0w > Summary of lapw2para: > centos1 user=1.752 wallclock=2.19 > 1.863u 0.746s 0:03.70 70.2% 0+0k 0+0io 0pf+0w > > lapwdm -up -p -so -c (00:35:40) running LAPWDM in parallel > mode > ** LAPWDM crashed! > 0.024u 0.243s 0:02.20 11.8% 0+0k 0+0io 0pf+0w > error: command /home/hjzhang/pub/wien2k/src/__lapwdmcpara -up -c -so > uplapwdm.def failed > > > stop error > > 3) STDOUT: > LAPW0 END > LAPW1 END > LAPWSO END > LAPW2 - FERMI; weighs written > LAPW2 END > SUMPARA END > > > stop error > > 4) the bottom of output: > > 7.1728964 7.1843841 7.2185287 7.2582704 7.2977652 > 7.3474635 7.4240100 7.4768003 7.4887500 7.4917268 > 7.5055530 7.5553705 7.5749512 7.5897230 7.6771047 > 7.6932632 7.7325403 7.7512731 7.7783675 7.8329630 > 7.9547802 7.9582511 7.9695529 7.9822074 7.9989245 > > 0 EIGENVALUES BELOW THE ENERGY -9.00000 > ******************************__************************** > > NUMBER OF K-POINTS: 47 > ===> TOTAL CPU TIME: 0.1 (INIT = 0.0 + K-POINTS = > 0.1) > Maximum WALL clock time: 3.36647391319275 > Maximum CPU time: 2.85000000000000 > > > - I have already tried the following things (bla bla bla) and they did > or did not work, did or did not make any difference. > > 1) When I run initso_lapw, LDA+U+SOC can be done if I accept the new > structure. > Because this coupond is nomagnetic, the old symmetry need to be > held. if the new symmetry is accepted, > LDA+U_SOC cannot be done as I showed above. > 2) When I run initso_lapw, LDA+SOC can be done if I keep the old > structure. > 3) LDA+U can be well done. > > I have attahced all the input files. If possible, please give a try. > > > > > You should also obey the following points: > > - Yes, I have browsed the archives AND READ THE USERS GUIDE and the > FAQ pages Peter provides, but I couldn't solve my problem that way. > > - If suggestions from the mailing list actually solved your problem > (or you solved it some other way), would you please share that with > us? > > > I am looking forward to your suggestions! Thank you very much! > > -- > Best Wishes! > Haijun Zhang > > -- > ------------------------------__----------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 <tel:%2B43-1-5880115671> > Fax: +43-1-5880115698 <tel:%2B43-1-5880115698> > email: pblaha at theochem.tuwien.ac.at <mailto:pblaha at > theochem.tuwien.ac.at> > ------------------------------__----------- > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > > > > -- > Best Wishes! > Haijun Zhang > ==================== > McCullough Building, Room 323 > Stanford University > Stanford, CA 94305 > Mobile: 650-8627320 > Email: hjzhang0428 at gmail.com <mailto:hjzhang0428 at gmail.com> > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------