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 <[email protected]> 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 <[email protected]> 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/[email protected]/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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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