i) If your case is non-magnetic, you should do the whole calculation with run_lapw and not with runsp(_c)_lapw
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'd use run_lapw. ------------------------------------------------ Von: Zhang Haijun <hjzhang0428 at gmail.com> Datum: 01.08.2012 10:15 An: 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 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------