Re: [Wien] Error in optimization
The "NN-error" is pretty clear. You have overlapping spheres, either because you did not reduce the spheres at all, or not enough for the big 10% coa reduction. If you have use some RMT-reduction during setup, you may try to rerun x optimized (or 2Doptimize ?) and use a smaller change, eg. of max 6%. If this does not work, the fix this is a bit tricky, so my recommendation is to make make a new directory and copy the *vol___0.0.struct file (not the present case.struct) into this directory and rename it. Please check the lattice parameters in the struct file that you got the proper starting setup. Then use setrmt with a larger reduction. Am 04.03.2024 um 19:00 schrieb Neetu Malik: Dears, During volume optimization getting below error. Please help me to resolve this issue. ERROR status in Sr2CoWO6_coa__-10.00 > stop error grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory NN - Error LAPW0 END clmextrapol_lapw has generated a new Sr2CoWO6.clmsum 0.043u 0.000s 0:00.04 100.0%0+0k 0+2960io 0pf+0w 1.105u 0.007s 0:00.32 343.7%0+0k 0+2976io 0pf+0w DSTART ENDS C T F running dstart in single mode 1.100u 0.022s 0:00.34 329.4%0+0k 0+2984io 0pf+0w DSTART ENDS C T F running dstart in single mode ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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
Re: [Wien] Error in optimization
It failed during the nn step from the error message. Although, there is not enough information for specifically determining how to resolve it. You would need to check for example the data in case.outputnn and analyze it for what went wrong. In general, one potential cause of the error could be overlapping RMT spheres. If the structure change of -10 is too much, one solution might be to use a smaller structure change than that. Another possibility is that if you had used for example a setrmt_lapw reduction value of 0 %, then you could follow the advice in section "3.6 Creating the “master input“ file case.struct" of the WIEN2k 23.1 usersguide [1] to change that to around the often times good value of about 3 % for structure optimization where it states: /Choose a reduction of 3 % so that we can later optimize the lattice parameter./ Also, search the mailing list archive [2] as you might find other advice that could help with this error. For example, see [3]. [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15309.html Kind Regards, Gavin WIEN2k user On 3/4/2024 11:00 AM, Neetu Malik wrote: Dears, During volume optimization getting below error. Please help me to resolve this issue. ERROR status in Sr2CoWO6_coa__-10.00 > stop error grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory NN - Error LAPW0 END clmextrapol_lapw has generated a new Sr2CoWO6.clmsum 0.043u 0.000s 0:00.04 100.0%0+0k 0+2960io 0pf+0w 1.105u 0.007s 0:00.32 343.7%0+0k 0+2976io 0pf+0w DSTART ENDS C T F running dstart in single mode 1.100u 0.022s 0:00.34 329.4%0+0k 0+2984io 0pf+0w DSTART ENDS C T F running dstart in single mode ___ 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
[Wien] Error in optimization
Dears, During volume optimization getting below error. Please help me to resolve this issue. ERROR status in Sr2CoWO6_coa__-10.00 > stop error grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory NN - Error LAPW0 END clmextrapol_lapw has generated a new Sr2CoWO6.clmsum 0.043u 0.000s 0:00.04 100.0%0+0k 0+2960io 0pf+0w 1.105u 0.007s 0:00.32 343.7%0+0k 0+2976io 0pf+0w DSTART ENDS C T F running dstart in single mode 1.100u 0.022s 0:00.34 329.4%0+0k 0+2984io 0pf+0w DSTART ENDS C T F running dstart in single mode ___ 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
