Hello Sir, Would you please tell me how to compile *only mixe*r with the compilation options removing -assume buffered_io . Shall I remove it from compilation options while doing ./siteconfig_lapw and then only compile mixer ?
Kind Regards Paresh On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > 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-percen >> t >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> >
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