Dear experts, Kindly help me in resolving the following issues Summary of lapw1para: localhost k=1000 user=4168.54 wallclock=4305.35 4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w > lapwso -up -p -c (15:29:29) running LAPWSO in parallel mode ** LAPWSO crashed! 0.310u 0.401s 0:16.68 4.2% 0+0k 0+4816io 0pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed
> stop error I have tried with previous suggestions but still it giving me above problem. I have also patched up Wien2k_14.2 with necessary patch up files but there is no improvement in the above issues. Kind Regards Paresh On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Thanks for the reply . I followed the exact procedure as > run[sp]_lapw > save_lapw case_nrel > initso_lapw > run[sp]_lapw -so > still I am getting the same error . Is there anything I need to do ? > kindly give me some suggestion . > > Kind regards > Paresh > > On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> One additional comment,*-ec 0.0000000001 * is not meaningful (1E-10 >> Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the >> default of -ec 0.0001. While one can converge calculations to better than >> 1E-4 Ryd, in almost all cases this has no physical significance. >> >> N.B., I believe an exception would be for phonon calculations. >> >> On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: >> >>> The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and >>> lapw1 difference is described in section "7.5 LAPW1 (generates eigenvalues >>> and eigenvectors)" of the WIEN2k 14.2 usersguide on page 116 [ >>> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. >>> >>> It is recommended to follow the procedure in section "4.5.5 Spin-orbit >>> interaction" of the WIEN2k 14.2 usersguide on page 47, where a >>> spin-polarized calculation is followed by a spin-orbit calculation (and not >>> the other way around). >>> >>> Using WIEN2k 14.2 with clmchange.f fix [ >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html >>> ]? >>> >>> >>> On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote: >>> >>> Dear all, >>> I am very new to WIEN2k . I was doing a spin-orbit calculation for a >>> transition metal oxide compound by using WIEN2k_14.2. I followed the >>> procedure of spin-orbit calculation from manual. I had run spin-orbit >>> calculation followed by a simply spin-polarized calculation. But I got the >>> following error >>> >>> >>> *lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode **LAPWSO >>> crashed* >>> >>> >>> * 0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0w error: >>> command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def >>> failed stop error* >>> I had just run the following command line >>> *runsp_lapw -p -so -i 100 -ec 0.0000000001 -cc 0.0001 -NI &* >>> >>> But one thing I had noticed that the simply spin-polarized scf ran in * >>> lapw0_mpi , lapw1c_mpi, >>> and lapw2c_mpi *mode . Before I had done spin polarized scf >>> calculation for another system, the scf was simply running in lapw0_mpi >>> , lapw1_mpi, lapw2_mpi mode. >>> Can any body tell me what's going wrong ? What is the difference between * >>> lapw1c_mpi >>> and lapw1_mpi *mode ? >>> Any help would be highly appreciated . >>> >>> >>> >>> Kind Regards >>> Paresh Chandra Rout >>> Research Scholar >>> Indian Institute of Science education and Research, Bhopal >>> >>> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> Corrosion in 4D: 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 >> >> _______________________________________________ >> 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 >> >> >
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