You provide everything except the most relevant file -- case.struct Comments: 1) With a largish unit cell like this you only need 1 k-point for optimization 2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF file, which I suspect contained partial occupancies. 3) It appears that your cell contains Hf/K/C/O. You probably should have RMTs for C and O near to 1.0, which means that you need an RKMAX of about 5 for a decent calculation. 4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal then you should update. If you "acquired" 16.1 from somewhere then I doubt that anyone should help you.
On Mon, Dec 2, 2019 at 1:34 PM Ashwani Kumar <ashwani....@gmail.com> wrote: > Lapw2 error file generated with message "Error in Lapw2" only. Other > *.error file (~lapw1_x.error) created empty. Case.dayfile is attached which > shows last job id issued for 16 cores. You are right, Dr. Lyudmila. > Warnings are present in case.dayfile related to inaccurate EF (appeared 16 > times in 22 iterations). 23rd iteration never completed. At cluster, it was > not running when i checked today, but w2k interface status showed running. > Neither JOB nor error output file created (surprise for me). Case.scf0, > case.scf1 files are shared through Google Drive. > > > https://drive.google.com/open?id=0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0 > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7WlFRT3F0TnZfTWhyY2VQU0ZQS0VaVnlPZlc0&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=AeMCkwZGNexb08xpHj7zM7NRCbKSV7ATemz0O3uxV2w&e=> > > https://drive.google.com/open?id=0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7N1VOMlJvbkMyVU5ZZzlvVkZHeXVDS3VsU1Vj&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=_B4fLmMdMehxHN7UBnn8vY3OP4KkiS1-tRVh39oVKr4&e=> > > https://drive.google.com/open?id=0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7ZFVsTGp2VmE0U0YxdVhYZHBEWFlxbVV6cVJF&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=NXK6l9ZFF8E7wEy0G4e3IvtBPNej89sTabwQl-KJ8VE&e=> > > https://drive.google.com/open?id=0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7andEZGNuWHREMXFGN0MyS1hsc21DbDdwcTJV&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=bCJ8BSpJ50UJ00L2vJeFwu2aY7rXyVZhjJ0WSjpR9VQ&e=> > > https://drive.google.com/open?id=0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44 > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D0B97owdomubQ7QWplS3IzeEx6QjlmMFo2bzY1QXFHSXhwUW44&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=w-_oOQq0NtMH5MrnMhndSuBgRKUCQdzFxtErYOKneZ8&e=> > > thanks, > A. kumar > > On Mon, Dec 2, 2019 at 2:43 PM Ashwani Kumar <ashwani....@gmail.com> > wrote: > >> Hi, >> i want to calculate EFG for a oxalate compound. During structure >> relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error >> file is attached with the mail. >> Calculation steps: >> 1. Charge and energy convergence -successfully terminated >> 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated >> 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations. >> (using WIEN2K 16.1 version) >> parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too >> computationally expensive at more than 4 rkmax and despite trying very hard >> i could not make wien2k run parallel using mpi, only k-point >> parallelization is used at single node, 12 cores), G-max:12, gmin: 6.7, >> :klist =100. >> >> Most of the threads on wien2k forum relates similar kind of error to >> inaccurate structure information (for which i m not convinced since cif >> file from CSSD used). Help me in understanding what went wrong. >> > > >> >> thanks, >> A. kumar >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=-VUPOm7Rc38DGP1K9-CFKIQroug2t-RniB78keigw7s&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uSOIrm4du1hr0XrC0kFthl1ZlUm8GpSakrgkLYDzIgA&s=Q0KN22xDz6QgqNvO7iwV5_GFN3X0VVhZT2aGsZoS6-E&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI 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
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