I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again.
On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <fabien.t...@tuwien.ac.at> wrote: > As I said, it works for me. Using your first struct file and executing > init_lapw -b -sp > runsp_lapw -ec 0.0001 -cc 0.0001 -NI > the calculation finishes properly. > Is it really not working if you follow this same procedure in a new > directory? > If not, maybe there is a problem/bug with your installed Scalapack/LAPACK > library? > > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Riyajul > Islam <riyaju...@gmail.com> > Sent: Sunday, October 4, 2020 3:43 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > > It crashes during the 1st iteration. Error occurs in non-parallel > calculation also. I'm using the 19.2 version of wien2k. I ran other > structures and it works fine. > > > On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, <fabien.t...@tuwien.ac.at> > wrote: > More questions: > At which iteration is it crashing? At the first one or not? > Is it crashing also in non-parallel calculation? > Which WIEN2k version are you using? > > One remark: > This second structure corresponds to FeNi, while the first one was for > Fe2Ni. > > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Riyajul > Islam <riyaju...@gmail.com> > Sent: Sunday, October 4, 2020 2:58 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > Calculations details > spin-polarized > PBE functional > RKmax= changed from 5-9 > After initialization, I tried running the command runsp_lapw -p -ec 0.0001 > -cc 0.0001 -NI > > I tried with another bct structure of FeNi ( case.struct and case.in1 > files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 > > On Sun, 4 Oct 2020 at 18:13, Tran, Fabien <fabien.t...@tuwien.ac.at> > wrote: > Hi, > > I can not reproduce this error, at least not with default parameters and > PBE functional. > You need to provide more information like the functional, spin-polarized > or non-spin-polarized, > the command that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Riyajul > Islam <riyaju...@gmail.com> > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject: [Wien] LAPW1 error > > Dear WIEN2k users, > I am trying to run scf on FeNi fct structure. while running I am getting > the error > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 > ** check ERROR FILES! > Cholesky INFO = 262 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > > Here I have attached the case.struct and case.in1 files. > > Any help would be gratefully appreciated. Many thanks in advance. > > Regards > > -- > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > Chumukedima, Dimapur > Nagaland 797103, India > _______________________________________________ > 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 > > > > -- > > > > > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > > > Chumukedima, Dimapur > Nagaland 797103, India > > > _______________________________________________ > 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 > > _______________________________________________ > 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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