Thank you very much. I will go through your suggestions and let you know . On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <l-ma...@northwestern.edu> wrote:
> I used your BFO file (some comments later) with the same > anti-ferromagnetic starting point. I can get essentially the same :DIS > values as you have, but I do not get an error. Suggestions: > > 1) Download SRC_mixer from the main Wien2k web page. There might be a bug > that has already been fixed. > 2) Edit mixer.F as I suggested and comment out the W2kinit call. > 3) Change (just for mixer) the compilation options and remove the -assume > buffered_io as this will give more information about the location in > case.scfm and case.outputm. > 4) Remove all the files except BFO.struct (or the other) and initialize, > accepting all changes to the structure. > > ********************** > Other comments. > > a) You clearly did not accept all the suggestions during init_lapw for > BFO, as it will find that you have a rhombohedral group and use that. For > special cases where you have deliberately created a superstructure (e.g. > for phonons) you want to remain in a low-symmetry group but in general you > should use all the available symmetry. > > b) I do not know how you are creating your structures, but you need to be > careful about the atomic positions unless you are deliberately perturbing > them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is > not that accurate. You have positions such as "Z=0.24999997" which almost > certainly should be 0.25, and axes of 90.000001 which I assume should be > 90.0. When I correct these sgroup converts it to Pnma which is the known > structure. > > > > On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, >> Here I have attached my case.struct files. >> >> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < >> pareshchan...@iiserb.ac.in> wrote: >> >>> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . >>> But to check for the actual error I had started from the beginning again. >>> Here, I faced the problem. These calculation were done successfully before. >>> Suddenly, I start facing the problem. I also checked case.clmvalup/dn but >>> there is no NANs. Also, I checked the K-parallelisation in a single node >>> (If I understand it properly ) but facing the same error. >>> >>> K-point parallelisation >>> .machines file >>> # >>> granularity:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> extrafine:1 >>> >>> Is this ok for k-point parallelisation. >>> >>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha < >>> pbl...@theochem.tuwien.ac.at> wrote: >>> >>>> It happened in cycle 2 or 3 for the 2 examples ! >>>> >>>> Is this reproducible when you start another runsp_lapw after >>>> >>>> rm *.broy* >>>> >>>> ------------- >>>> >>>> Is it reproducible when using only k-parallel setup, but no mpi ?? >>>> >>>> ------------ >>>> >>>> Examine case.clmvalup/dn if you see any NANs in this file. >>>> >>>> >>>> >>>> >>>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote: >>>> >>>>> Dear w2k users and developers, >>>>> >>>>> I am facing an error as follows >>>>> >>>>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>>>> >>>>> stop error >>>>>> >>>>> >>>>> I did not encounter this error before. All my calculation was running >>>>> fine >>>>> with this version of wien2k . I tried to run single point calculation >>>>> on >>>>> three >>>>> different system, but in all cases I am getting the same error as above >>>>> just after the scf cycle-3. I have attached my case.dayfile for >>>>> different system. Any help to resolve this issue would be highly >>>>> appreciated . >>>>> >>>>> Kind Regards, >>>>> Paresh Chandra Rout >>>>> Research Scholar >>>>> Indian institute of Science Education and Research Bhopal >>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=wEQNQEZ3v7KzFr2Qq3v_-whFFNA9BrToDqVZ11epN9o&e=> >>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>>>> e...@zeus.theochem.tuwien.ac.at/index.html >>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=o3U_avGQyGQH3UYw-WVWoABuSzIzrRPlFwvOcjBuMfI&e=> >>>>> >>>>> >>>> -- >>>> >>>> P.Blaha >>>> ------------------------------------------------------------ >>>> -------------- >>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >>>> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=oianLaIET4gOaPqUOlipK9qvogXj2lDdgo9ULWFLW7I&e=> >>>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=m3OSV5kmIkEc9rFkkC0Ip0vB-EesXVktYOykJvv8bh0&e=> >>>> ------------------------------------------------------------ >>>> -------------- >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=wEQNQEZ3v7KzFr2Qq3v_-whFFNA9BrToDqVZ11epN9o&e=> >>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>>> e...@zeus.theochem.tuwien.ac.at/index.html >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=o3U_avGQyGQH3UYw-WVWoABuSzIzrRPlFwvOcjBuMfI&e=> >>>> >>> >>> >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > _______________________________________________ > 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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